5-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 593006
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1Cc2c(sc(c2)C(=O)NC)CC1
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C17H19N3O3S/c1-9-6-10(2)19-16(22)14(9)17(23)20-5-4-12-11(8-20)7-13(24-12)15(21)18-3/h6-7H,4-5,8H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: QAODABWRRQUPMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-N-methyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-N-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.033097
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5739459
• LogD (pH = 7.4): 0.5738577
• Log P: 0.57394725
• 摩尔折射率: 94.518 cm^3
• 极化性: 34.466534 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.11
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 2