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

• ChemBase编号: 524330
• 分子式: C17H18N4OS2
• 平均质量: 358.48102
• 单一同位素质量: 358.09220322
• SMILES: n1c(scc1CN(C(=O)c1c(ncnc1)CCC)C)c1sccc1
• Canonical SMILES: CCCc1ncncc1C(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C17H18N4OS2/c1-3-5-14-13(8-18-11-19-14)17(22)21(2)9-12-10-24-16(20-12)15-6-4-7-23-15/h4,6-8,10-11H,3,5,9H2,1-2H3
• InChIKey: KLYRZVSAMFLIFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8908167
• LogD (pH = 7.4): 2.8908582
• Log P: 2.8908587
• 摩尔折射率: 106.7038 cm^3
• 极化性: 36.846046 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.82
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6