N-[(2-propyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 326857
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: n1c(csc1CCC)CNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: CCCc1scc(n1)CNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C17H17N5OS/c1-2-4-15-22-14(11-24-15)10-21-17(23)13-8-19-16(20-9-13)12-5-3-6-18-7-12/h3,5-9,11H,2,4,10H2,1H3,(H,21,23)
• InChIKey: ZKKZYZJUBIVVQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-propyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-propyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[(2-propyl-1,3-thiazol-4-yl)methyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.885413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9148307
• LogD (pH = 7.4): 1.9237775
• Log P: 1.923894
• 摩尔折射率: 102.919 cm^3
• 极化性: 35.419094 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: 1.92
• LOG S: -3.31
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 6