2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)amino]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 846689
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1(c(=O)cc(cc1C)C)Nc1c(cc2c(n1)CCC2)C(=O)N
• Canonical SMILES: Cc1cc(C)n(c(=O)c1)Nc1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C16H18N4O2/c1-9-6-10(2)20(14(21)7-9)19-16-12(15(17)22)8-11-4-3-5-13(11)18-16/h6-8H,3-5H2,1-2H3,(H2,17,22)(H,18,19)
• InChIKey: QAXGGFBQNUWUCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)amino]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[(2,4-dimethyl-6-oxopyridin-1-yl)amino]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[(4,6-dimethyl-2-oxo-1(2H)-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.2045152
• LogD (pH = 7.4): 2.3217998
• Log P: 2.323526
• 摩尔折射率: 87.5194 cm^3
• 极化性: 30.950077 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.812778
• 质子受体: 4
• 质子供体: 2

Provided by Chembridge

• Log P: 1.1
• LOG S: -2.32
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2