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

• ChemBase编号: 837769
• 分子式: C16H20N8O2
• 平均质量: 356.3824
• 单一同位素质量: 356.17092192
• SMILES: n1(c(nc2c1ncc(C(=O)NCCNc1[nH]c(=O)cc(n1)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H20N8O2/c1-3-24-13-11(22-15(24)17)7-10(8-20-13)14(26)18-4-5-19-16-21-9(2)6-12(25)23-16/h6-8H,3-5H2,1-2H3,(H2,17,22)(H,18,26)(H2,19,21,23,25)
• InChIKey: VPXQFQMCLZFXJM-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)amino]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)amino]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)amino]ethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.10197
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.61726207
• LogD (pH = 7.4): -0.56626576
• Log P: -0.5578876
• 摩尔折射率: 97.3315 cm^3
• 极化性: 35.719498 Å^3
• 极化表面积: 139.32 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: 5
• 质子供体: 4
• Log P: -1.22
• LOG S: -3.32
• 极化表面积: 143.61 Å^2
• 可自由旋转的化学键: 6