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

• ChemBase编号: 764772
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1(c(nc2c1ncc(C(=O)N(Cc1ncc(cc1)CC)C)c2)N)CC
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1cnc2c(c1)nc(n2CC)N)C
• InChI: InChI=1S/C18H22N6O/c1-4-12-6-7-14(20-9-12)11-23(3)17(25)13-8-15-16(21-10-13)24(5-2)18(19)22-15/h6-10H,4-5,11H2,1-3H3,(H2,19,22)
• InChIKey: YCXVHKBHVOKQMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6049213
• LogD (pH = 7.4): 1.6882354
• Log P: 1.6893568
• 摩尔折射率: 97.0307 cm^3
• 极化性: 36.644096 Å^3
• 极化表面积: 89.93 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: 1
• Log P: 0.33
• LOG S: -1.38
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5