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

• ChemBase编号: 458492
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)[C@H](Cc1ccccc1)N)C2
• Canonical SMILES: N[C@H](C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C21H22N4O/c22-17(13-15-7-3-1-4-8-15)21(26)25-12-11-18-19(14-25)24-20(23-18)16-9-5-2-6-10-16/h1-10,17H,11-14,22H2,(H,23,24)/t17-/m0/s1
• InChIKey: HFNYCFMZTFFSPS-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.740128
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4654548
• LogD (pH = 7.4): 1.4601905
• Log P: 2.161458
• 摩尔折射率: 112.1762 cm^3
• 极化性: 40.077137 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.14
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4