N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 422177
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1nc2c(cn1)CCC2
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C16H18N4O2/c1-9-6-10(2)19-16(22)14(9)15(21)18-8-13-17-7-11-4-3-5-12(11)20-13/h6-7H,3-5,8H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: ODAYPVBIGHNGBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.023283
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7181282
• LogD (pH = 7.4): 0.71805704
• Log P: 0.7181518
• 摩尔折射率: 84.1846 cm^3
• 极化性: 30.977446 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.45
• LOG S: -1.76
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3