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

• ChemBase编号: 847850
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NC2CCCC2)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NC1CCCC1
• InChI: InChI=1S/C17H22N4OS/c1-2-13-11-23-16(21-13)10-19-17(22)12-7-8-15(18-9-12)20-14-5-3-4-6-14/h7-9,11,14H,2-6,10H2,1H3,(H,18,20)(H,19,22)
• InChIKey: CHWOOVGNXRIVMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.328406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.417426
• LogD (pH = 7.4): 2.538365
• Log P: 2.5401657
• 摩尔折射率: 93.1631 cm^3
• 极化性: 34.707317 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.44
• LOG S: -5.57
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5