2-amino-N-{[3-(dimethylamino)phenyl]methyl}-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 503062
• 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)NCc1cc(N(C)C)ccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1cccc(c1)N(C)C
• InChI: InChI=1S/C18H22N6O/c1-4-24-16-15(22-18(24)19)9-13(11-20-16)17(25)21-10-12-6-5-7-14(8-12)23(2)3/h5-9,11H,4,10H2,1-3H3,(H2,19,22)(H,21,25)
• InChIKey: PYAMLIBTCXZITI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{[3-(dimethylamino)phenyl]methyl}-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-N-{[3-(dimethylamino)phenyl]methyl}-3-ethylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-N-[3-(dimethylamino)benzyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.352592
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6476384
• LogD (pH = 7.4): 1.7505306
• Log P: 1.751935
• 摩尔折射率: 99.5995 cm^3
• 极化性: 36.916336 Å^3
• 极化表面积: 89.07 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: 3
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.36
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5