3-(4-methyl-1,3-thiazol-5-yl)-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}propanamide

• ChemBase编号: 661457
• 分子式: C14H15F3N4OS
• 平均质量: 344.3553096
• 单一同位素质量: 344.09186678
• SMILES: C(c1nc(nc(c1)C)CNC(=O)CCc1c(ncs1)C)(F)(F)F
• Canonical SMILES: O=C(CCc1scnc1C)NCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C14H15F3N4OS/c1-8-5-11(14(15,16)17)21-12(20-8)6-18-13(22)4-3-10-9(2)19-7-23-10/h5,7H,3-4,6H2,1-2H3,(H,18,22)
• InChIKey: OUZADTGFTYHFLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}propanamide
• 别名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.258492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1433473
• LogD (pH = 7.4): 2.1436749
• Log P: 2.1437347
• 摩尔折射率: 79.4043 cm^3
• 极化性: 29.30898 Å^3
• 极化表面积: 67.77 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: 1
• Log P: 0.83
• LOG S: -2.42
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5