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

• ChemBase编号: 610922
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: n1(c(nc2c1ncc(C(=O)NCCc1[nH]c(=O)cc(n1)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H19N7O2/c1-3-23-14-11(21-16(23)17)7-10(8-19-14)15(25)18-5-4-12-20-9(2)6-13(24)22-12/h6-8H,3-5H2,1-2H3,(H2,17,21)(H,18,25)(H,20,22,24)
• InChIKey: SREWIWHFVXZJIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.247037
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.48499224
• LogD (pH = 7.4): -0.4551501
• Log P: -0.4492514
• 摩尔折射率: 93.8674 cm^3
• 极化性: 34.565857 Å^3
• 极化表面积: 127.29 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: 3
• Log P: -0.88
• LOG S: -2.37
• 极化表面积: 131.58 Å^2
• 可自由旋转的化学键: 5