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

• ChemBase编号: 451872
• 分子式: C18H18ClN5O2
• 平均质量: 371.82082
• 单一同位素质量: 371.11490252
• SMILES: c1(n(c2c(n1)cc(C(=O)NCCNC(=O)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: CC(=O)NCCNC(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl
• InChI: InChI=1S/C18H18ClN5O2/c1-11(25)20-7-8-21-18(26)12-9-15-17(22-10-12)24(2)16(23-15)13-5-3-4-6-14(13)19/h3-6,9-10H,7-8H2,1-2H3,(H,20,25)(H,21,26)
• InChIKey: WKSQRRIRHSRGLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridin-6-yl]formamido}ethyl)acetamide
• IUPAC传统名: N-(2-{[2-(2-chlorophenyl)-3-methylimidazo[4,5-b]pyridin-6-yl]formamido}ethyl)acetamide
• 别名: N-[2-(acetylamino)ethyl]-2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.356414
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.357906
• LogD (pH = 7.4): 1.357963
• Log P: 1.3579638
• 摩尔折射率: 108.936 cm^3
• 极化性: 38.423233 Å^3
• 极化表面积: 88.91 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: 0.79
• LOG S: -3.05
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5