2-amino-N,3-diethyl-N-(pyridin-4-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 619352
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1(c(nc2c1ncc(C(=O)N(Cc1ccncc1)CC)c2)N)CC
• Canonical SMILES: CCN(C(=O)c1cnc2c(c1)nc(n2CC)N)Cc1ccncc1
• InChI: InChI=1S/C17H20N6O/c1-3-22(11-12-5-7-19-8-6-12)16(24)13-9-14-15(20-10-13)23(4-2)17(18)21-14/h5-10H,3-4,11H2,1-2H3,(H2,18,21)
• InChIKey: YKESQYDVJAPOOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N,3-diethyl-N-(pyridin-4-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-N,3-diethyl-N-(pyridin-4-ylmethyl)imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-N,3-diethyl-N-(pyridin-4-ylmethyl)-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): 0.86150265
• LogD (pH = 7.4): 1.004615
• Log P: 1.0067028
• 摩尔折射率: 92.6593 cm^3
• 极化性: 34.879944 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: -0.13
• LOG S: -0.81
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5