N-{[2-(diethylamino)pyridin-3-yl]methyl}-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 827124
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12n(cnc2cc(C(=O)NCc2c(nccc2)N(CC)CC)cn1)C
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1cnc2c(c1)ncn2C)CC
• InChI: InChI=1S/C18H22N6O/c1-4-24(5-2)16-13(7-6-8-19-16)10-21-18(25)14-9-15-17(20-11-14)23(3)12-22-15/h6-9,11-12H,4-5,10H2,1-3H3,(H,21,25)
• InChIKey: CXVDVYOYEAMGIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.377221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92796105
• LogD (pH = 7.4): 1.6054835
• Log P: 1.6302041
• 摩尔折射率: 98.331 cm^3
• 极化性: 36.72877 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.57
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6