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

• ChemBase编号: 678232
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: n1(c(nc2c1ncc(C(=O)NCCn1c(=O)c3c(cn1)cccc3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C19H19N7O2/c1-2-25-16-15(24-19(25)20)9-13(10-22-16)17(27)21-7-8-26-18(28)14-6-4-3-5-12(14)11-23-26/h3-6,9-11H,2,7-8H2,1H3,(H2,20,24)(H,21,27)
• InChIKey: MJZACRKTSZVTRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 120.72 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: -0.09
• LOG S: -2.79

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.355008
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9257973
• LogD (pH = 7.4): 0.9609889
• Log P: 0.9614581
• 摩尔折射率: 105.6635 cm^3
• 极化性: 38.630394 Å^3
• 极化表面积: 118.5 Å^2