기본 정보
- 표준 SMILES
CCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)NCc6ccncc6)C5)nc43)[C@H](O)[C@@H]2O)c1- InChIKey
TXXJQAFNHFCNSM-YCWQAUFUSA-N- 분자식
- C40H45N11O3
- 평균 분자량
- 727.9 g/mol
이름 및 식별자
- 우선 이름
- 1-((R)-1-{6-(2,2-Diphenyl-ethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethyl-pyrazol-1-yl)-2,3-dihydroxy-cyclopentyl]-9H-purin-2-yl}-pyrrolidin-3-yl)-3-pyridin-4-ylmethyl-urea
- IUPAC
- 1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-4-ylmethyl)urea
이름 및 동의어
SCHEMBL589921TXXJQAFNHFCNSM-YCWQAUFUSA-N1-((r)-1-{6-(2,2-diphenyl-ethylamino)-9-[(1r,2s,3r,4s)-4-(4-ethyl-pyrazol-1-yl)-2,3-dihydroxy-cyclopentyl]-9h purin-2-yl}-pyrrolidin-3-yl)-3-pyridin-4-ylmethyl-urea1-((R)-1-{6-(2,2-Diphenyl-ethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethyl-pyrazol-1-yl)-2,3-dihydroxy-cyclopentyl]-9H-purin-2-yl}-pyrrolidin-3-yl)-3-pyridin-4-ylmethyl-urea
데이터베이스 식별자
- PubChem CID
- 66736262
물성
구조 계산 물성
- XLogP
- 3.6
- 극성 표면적
- 171 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 54
- 형식 전하
- 0
- 복잡도
- 1,170
관련 반응
1건
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