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

• ChemBase编号: 853810
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(c(nc2c1ncc(C(=O)N(Cc1c(c(c(cn1)C)OC)C)C)c2)N)CC
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C(=O)c1cnc2c(c1)nc(n2CC)N)C
• InChI: InChI=1S/C19H24N6O2/c1-6-25-17-14(23-19(25)20)7-13(9-22-17)18(26)24(4)10-15-12(3)16(27-5)11(2)8-21-15/h7-9H,6,10H2,1-5H3,(H2,20,23)
• InChIKey: AHQGHYIXUGSVKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6143579
• LogD (pH = 7.4): 1.5431924
• Log P: 1.6005383
• 摩尔折射率: 103.9341 cm^3
• 极化性: 39.0966 Å^3
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -3.01
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 5