4,6-dimethyl-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 477748
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: n1(c(nnc1)CNc1nc(cc(n1)C)C)CCc1ccccc1
• Canonical SMILES: Cc1cc(C)nc(n1)NCc1nncn1CCc1ccccc1
• InChI: InChI=1S/C17H20N6/c1-13-10-14(2)21-17(20-13)18-11-16-22-19-12-23(16)9-8-15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H,18,20,21)
• InChIKey: WFSKVFXRCRKHAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4,6-dimethyl-N-{[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}pyrimidin-2-amine
• 别名: 4,6-dimethyl-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.681611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2713344
• LogD (pH = 7.4): 1.4173394
• Log P: 1.4195682
• 摩尔折射率: 93.42 cm^3
• 极化性: 33.692993 Å^3
• 极化表面积: 68.52 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: 1.67
• LOG S: -2.87
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6