2-amino-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 530566
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1(c(nc2c1ncc(C(=O)NCCc1cc3c(OCO3)cc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H19N5O3/c1-2-23-16-13(22-18(23)19)8-12(9-21-16)17(24)20-6-5-11-3-4-14-15(7-11)26-10-25-14/h3-4,7-9H,2,5-6,10H2,1H3,(H2,19,22)(H,20,24)
• InChIKey: QBDJPZJEKBNHBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-ethylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.369362
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.520124
• LogD (pH = 7.4): 1.5553167
• Log P: 1.5557859
• 摩尔折射率: 95.6928 cm^3
• 极化性: 36.426758 Å^3
• 极化表面积: 104.29 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: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -3.79
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 5