2-amino-3-ethyl-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 844848
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1c(nc(cc1C)C)OC)c2)N)CC
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)c1cnc2c(c1)nc(n2CC)N)C
• InChI: InChI=1S/C18H22N6O2/c1-5-24-15-14(23-18(24)19)7-12(8-20-15)16(25)21-9-13-10(2)6-11(3)22-17(13)26-4/h6-8H,5,9H2,1-4H3,(H2,19,23)(H,21,25)
• InChIKey: SMAPLMJHFLUCKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.4456139
• LogD (pH = 7.4): 1.506983
• Log P: 1.5077965
• 摩尔折射率: 99.4234 cm^3
• 极化性: 37.261585 Å^3
• 极化表面积: 107.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.882245
• 质子受体: 6

Provided by Chembridge

• 质子供体: 2
• Log P: 1.32
• LOG S: -3.71
• 极化表面积: 107.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5