2-propyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyridine-4-carboxamide

• ChemBase编号: 493310
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: n1c(scc1CNC(=O)c1cc(ncc1)CCC)c1ncccn1
• Canonical SMILES: CCCc1nccc(c1)C(=O)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C17H17N5OS/c1-2-4-13-9-12(5-8-18-13)16(23)21-10-14-11-24-17(22-14)15-19-6-3-7-20-15/h3,5-9,11H,2,4,10H2,1H3,(H,21,23)
• InChIKey: MCNQTXANVPPGOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-propyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyridine-4-carboxamide
• IUPAC传统名: 2-propyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyridine-4-carboxamide
• 别名: 2-propyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.030281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3009257
• LogD (pH = 7.4): 2.3108785
• Log P: 2.3110073
• 摩尔折射率: 113.0352 cm^3
• 极化性: 34.785957 Å^3
• 极化表面积: 80.66 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: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.31
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 6