Methyl {2-[4-(3-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[3,4-d]pyrimidin-4-yl}acetate (HCID 59168064)

基本情報

標準SMILES: COC(=O)CC1c2ccncc2N=C(N2CCN(c3cccc(C)c3)CC2)N1c1cccc(C(F)(F)F)c1
InChIKey: UHJCPEPGEKNTCP-UHFFFAOYSA-N
分子式: C28H28F3N5O2
平均分子量: 523.5 g/mol
単同位体質量: 523.21950964

名称と識別子

優先名称: Methyl {2-[4-(3-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[3,4-d]pyrimidin-4-yl}acetate
IUPAC: methyl 2-[2-[4-(3-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-pyrido[3,4-d]pyrimidin-4-yl]acetate

名称と別名

Methyl {2-[4-(3-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[3,4-d]pyrimidin-4-yl}acetateSCHEMBL9914858Methyl {2-[4-(3-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido-[3,4-d]pyrimidin-4-yl}acetate

データベース識別子

PubChem CID: 59168064

物性

構造計算による物性

XLogP: 4.1
極性表面積: 61.3 Å²
水素結合供与体数: 0
水素結合受容体数: 8
回転可能結合数: 6
重原子数: 38
形式電荷: 0
複雑度: 847

化合物ノート

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