3-{[2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridin-6-yl]formamido}propanamide

• ChemBase编号: 730890
• 分子式: C17H16ClN5O2
• 平均质量: 357.79424
• 单一同位素质量: 357.09925246
• SMILES: c1(n(c2c(n1)cc(C(=O)NCCC(=O)N)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: NC(=O)CCNC(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl
• InChI: InChI=1S/C17H16ClN5O2/c1-23-15(11-4-2-3-5-12(11)18)22-13-8-10(9-21-16(13)23)17(25)20-7-6-14(19)24/h2-5,8-9H,6-7H2,1H3,(H2,19,24)(H,20,25)
• InChIKey: SETNWFBWOASPTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridin-6-yl]formamido}propanamide
• IUPAC传统名: 3-{[2-(2-chlorophenyl)-3-methylimidazo[4,5-b]pyridin-6-yl]formamido}propanamide
• 别名: N-(3-amino-3-oxopropyl)-2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide (non-preferred name)

理论计算性质

Provided by Chembridge

• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.55

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.392201
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2440966
• LogD (pH = 7.4): 1.2441536
• Log P: 1.2441545
• 摩尔折射率: 104.1486 cm^3
• 极化性: 36.58669 Å^3
• 极化表面积: 102.9 Å^2