2-(2-chlorophenyl)-3-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 520869
• 分子式: C19H19ClN6O2
• 平均质量: 398.84616
• 单一同位素质量: 398.12580156
• SMILES: c1(n(c2c(n1)cc(C(=O)NCCN1C(=O)NCC1)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl
• InChI: InChI=1S/C19H19ClN6O2/c1-25-16(13-4-2-3-5-14(13)20)24-15-10-12(11-23-17(15)25)18(27)21-6-8-26-9-7-22-19(26)28/h2-5,10-11H,6-9H2,1H3,(H,21,27)(H,22,28)
• InChIKey: YGQQNPPIFFWCAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-3-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-(2-chlorophenyl)-3-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-(2-chlorophenyl)-3-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.488652
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3001876
• LogD (pH = 7.4): 1.3002443
• Log P: 1.3002454
• 摩尔折射率: 115.4371 cm^3
• 极化性: 40.686268 Å^3
• 极化表面积: 92.15 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: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.4
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5