N-methyl-5-{1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-2-yl}-N-(propan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 772314
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: N1(C(=O)c2cc(ncc2)NC)C(c2sc(C(=O)N(C(C)C)C)cc2)CCC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCCC1c1ccc(s1)C(=O)N(C(C)C)C
• InChI: InChI=1S/C20H26N4O2S/c1-13(2)23(4)20(26)17-8-7-16(27-17)15-6-5-11-24(15)19(25)14-9-10-22-18(12-14)21-3/h7-10,12-13,15H,5-6,11H2,1-4H3,(H,21,22)
• InChIKey: NFODVEIHLKYQKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-2-yl}-N-(propan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-isopropyl-N-methyl-5-{1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-isopropyl-N-methyl-5-{1-[2-(methylamino)isonicotinoyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3414848
• LogD (pH = 7.4): 2.42633
• Log P: 2.4275353
• 摩尔折射率: 109.8172 cm^3
• 极化性: 40.368847 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.69
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5