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

• ChemBase编号: 414429
• 分子式: C18H17N7S
• 平均质量: 363.43948
• 单一同位素质量: 363.12661458
• SMILES: c1(ncnn1C)c1nc(N(Cc2nc(sc2)c2ccccc2)C)ncc1
• Canonical SMILES: CN(c1nccc(n1)c1ncnn1C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C18H17N7S/c1-24(10-14-11-26-17(22-14)13-6-4-3-5-7-13)18-19-9-8-15(23-18)16-20-12-21-25(16)2/h3-9,11-12H,10H2,1-2H3
• InChIKey: IVZWFUSQLMDXQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4775484
• LogD (pH = 7.4): 3.4780283
• Log P: 3.4780343
• 摩尔折射率: 134.3044 cm^3
• 极化性: 38.9704 Å^3
• 极化表面积: 72.62 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: 0
• Log P: 2.8
• LOG S: -4.24
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5