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

• ChemBase编号: 580016
• 分子式: C16H19ClN4O
• 平均质量: 318.80126
• 单一同位素质量: 318.12473893
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)[C@@H](NC)C)C2
• Canonical SMILES: CN[C@H](C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C16H19ClN4O/c1-10(18-2)16(22)21-8-7-13-14(9-21)20-15(19-13)11-3-5-12(17)6-4-11/h3-6,10,18H,7-9H2,1-2H3,(H,19,20)/t10-/m0/s1
• InChIKey: WZKOVGCOXCSLLB-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(methylamino)propan-1-one
• IUPAC传统名: (2S)-1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(methylamino)propan-1-one
• 别名: (2S)-1-[2-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-N-methyl-1-oxopropan-2-amine

理论计算性质

JChem

• Acid pKa: 11.737524
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7117996
• LogD (pH = 7.4): 0.019785896
• Log P: 1.5417566
• 摩尔折射率: 97.1366 cm^3
• 极化性: 34.163746 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.57
• LOG S: -2.87
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3