(2S)-2-amino-3-phenyl-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 671347
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)[C@H](Cc1ccccc1)N)C2
• Canonical SMILES: N[C@H](C(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C20H21N5O/c21-16(11-14-5-2-1-3-6-14)20(26)25-10-8-17-18(13-25)24-19(23-17)15-7-4-9-22-12-15/h1-7,9,12,16H,8,10-11,13,21H2,(H,23,24)/t16-/m0/s1
• InChIKey: QZUPYMJFFDDXQZ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-phenyl-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: (2S)-2-amino-3-phenyl-1-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• 别名: (2S)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)propan-2-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.23
• 极化表面积: 87.9 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.450055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6164442
• LogD (pH = 7.4): 0.24391617
• Log P: 0.94378555
• 摩尔折射率: 110.0193 cm^3
• 极化性: 39.165394 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4