N-[(2S)-4-methyl-1-oxo-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pentan-2-yl]acetamide

• ChemBase编号: 748907
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)[C@@H](NC(=O)C)CC(C)C)C2
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1)NC(=O)C)C
• InChI: InChI=1S/C20H26N4O2/c1-13(2)11-17(21-14(3)25)20(26)24-10-9-16-18(12-24)23-19(22-16)15-7-5-4-6-8-15/h4-8,13,17H,9-12H2,1-3H3,(H,21,25)(H,22,23)/t17-/m0/s1
• InChIKey: MXCOXDBJCMSNRX-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-4-methyl-1-oxo-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pentan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-4-methyl-1-oxo-1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pentan-2-yl]acetamide
• 别名: N-{(1S)-3-methyl-1-[(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]butyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.706645
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3423778
• LogD (pH = 7.4): 1.5740625
• Log P: 1.5780884
• 摩尔折射率: 110.6746 cm^3
• 极化性: 39.34609 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.79
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5