N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 465168
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)c1sc(cc1)C1NCCC1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1)NC(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C16H19N3O2S/c1-10-8-11(2)19(15(20)9-10)18-16(21)14-6-5-13(22-14)12-4-3-7-17-12/h5-6,8-9,12,17H,3-4,7H2,1-2H3,(H,18,21)
• InChIKey: TYPKZADHKCIOTC-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)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-(4,6-dimethyl-2-oxo-1(2H)-pyridinyl)-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.273447
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.362816
• LogD (pH = 7.4): -0.20130244
• Log P: 1.6723201
• 摩尔折射率: 88.816 cm^3
• 极化性: 32.901653 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.61
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 3