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

• ChemBase编号: 727142
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1(c(nc2c1ncc(C(=O)NCCn1c(=O)nc(cc1C)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H21N7O2/c1-4-23-14-13(22-16(23)18)8-12(9-20-14)15(25)19-5-6-24-11(3)7-10(2)21-17(24)26/h7-9H,4-6H2,1-3H3,(H2,18,22)(H,19,25)
• InChIKey: UTNWMJTZWNHHSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.35582
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.25235048
• LogD (pH = 7.4): -0.21715866
• Log P: -0.21668945
• 摩尔折射率: 98.8604 cm^3
• 极化性: 36.399197 Å^3
• 极化表面积: 118.5 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: -1.12
• LOG S: -2.66
• 极化表面积: 120.72 Å^2
• 可自由旋转的化学键: 5