3-(2-(((4-Cyanophenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoic acid
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기본 정보
- CAS
212322-77-5- 표준 SMILES
Cn1c(CNc2ccc(C#N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21- InChIKey
RTTVEDNJNQCLFS-UHFFFAOYSA-N- 분자식
- C25H22N6O3
- 평균 분자량
- 454.5 g/mol
- 단동위원소 질량
- 454.17533859
이름 및 식별자
- 우선 이름
- 3-(2-(((4-Cyanophenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoic acid
- IUPAC
- 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
- 영어명
- N-[[2-[[(4-Cyanophenyl)aMino]Methyl]-1-Methyl-1H-benziMidazol-5-yl]carbonyl]-N-2-pyridinyl-β-alanine
- 분자식
- C25H22N6O3
- 분자량
- 454.49
이름 및 동의어
212322-77-5N-[[2-[[(4-Cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-beta-alanineDabigatran Etexilate Impurity 873-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid3-(2-(((4-Cyanophenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoic acidRTTVEDNJNQCLFS-UHFFFAOYSA-NSCHEMBL5065731-methyl-2-[N-(4-cyanophenyl)-aminomethyl]-benzimidazol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(2-hydroxycarbonylethyl)-amide1-methyl-2-[n-(4-cyanophenyl)aminomethyl]benzimidazol-5-yl-carboxylic acid-n-(2-pyridyl)-n-(2-hydroxycarbonylethyl)amide3-({2-[(4-Cyano-phenylamino)-methyl]-1-methyl-1H-benzoimidazole-5-carbonyl}-pyridin-2-yl-amino)-propionic acidDabigatran Acid CyanoDabigatran Nitrile Acid
이름 더 보기
Dabigatran Acid Cyano AnalogN-[[2-[[(4-Cyanophenyl)aMino]Methyl]-1-Methyl-1H-benziMidazol-5-yl]carbonyl]-N-2-pyridinyl-β-alanineN-[[2-[[(4-Cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-2-alanine
물성
구조 계산 물성보충 중
- XLogP
- 2.5
- 극성 표면적
- 124 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 34
- 형식 전하
- 0
- 복잡도
- 761
물리화학적 성질
- 끓는 점
- 798.8 · 798.8±60.0 °C(Predicted)
- 밀도
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- 용해도
- 에 용해됨DCM, 메탄올
- 산도 계수 (pKa)
- 4.17 · 4.17±0.10(Predicted)
화학 및 산업
응용 분야
용도N-[[2-[[(4-Cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-β-alanine is an intermediate in the synthesis of Dabigatran (D100090), an nonpeptide, direct thrombin inhibitor.
관련 반응
9건
화합물 노트
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