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

• ChemBase编号: 574434
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)c1c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)Nn1c(C)cc(cc1=O)C
• InChI: InChI=1S/C17H19N3O3/c1-10-7-11(2)20(15(21)8-10)19-16(22)13-9-12-5-4-6-14(12)18-17(13)23-3/h7-9H,4-6H2,1-3H3,(H,19,22)
• InChIKey: DHWLDENJLYUEBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.71621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8272612
• LogD (pH = 7.4): 1.8275446
• Log P: 1.8277363
• 摩尔折射率: 88.76 cm^3
• 极化性: 32.342255 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 2.3
• LOG S: -3.45
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 3