5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 324707
• 分子式: C18H17N7S
• 平均质量: 363.43948
• 单一同位素质量: 363.12661458
• SMILES: c1(c2nc(ncc2C)NCc2sc(nc2)c2ccccc2)ncnn1C
• Canonical SMILES: Cc1cnc(nc1c1ncnn1C)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C18H17N7S/c1-12-8-20-18(24-15(12)16-22-11-23-25(16)2)21-10-14-9-19-17(26-14)13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3,(H,20,21,24)
• InChIKey: MDMROAOHHPEEPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrimidin-2-amine
• 别名: 5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.489255
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4065692
• LogD (pH = 7.4): 3.40715
• Log P: 3.4071577
• 摩尔折射率: 135.4171 cm^3
• 极化性: 38.89541 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.06
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5