N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(2-methylpyrrolidin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 564985
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: N1(c2ncc(C(=O)NCc3nc(cs3)CC)cc2)C(CCC1)C
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N1CCCC1C
• InChI: InChI=1S/C17H22N4OS/c1-3-14-11-23-16(20-14)10-19-17(22)13-6-7-15(18-9-13)21-8-4-5-12(21)2/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,19,22)
• InChIKey: VWJGENOSCOTXJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(2-methylpyrrolidin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(2-methylpyrrolidin-1-yl)pyridine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(2-methylpyrrolidin-1-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.302554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.559382
• LogD (pH = 7.4): 2.6419332
• Log P: 2.643102
• 摩尔折射率: 92.9445 cm^3
• 极化性: 34.70669 Å^3
• 极化表面积: 58.12 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: 3.59
• LOG S: -4.68
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5