2-methyl-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 579576
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: [nH]1c(nnc1CNc1nc(nc(c1)C(C)C)C)c1ccccc1
• Canonical SMILES: Cc1nc(NCc2nnc([nH]2)c2ccccc2)cc(n1)C(C)C
• InChI: InChI=1S/C17H20N6/c1-11(2)14-9-15(20-12(3)19-14)18-10-16-21-17(23-22-16)13-7-5-4-6-8-13/h4-9,11H,10H2,1-3H3,(H,18,19,20)(H,21,22,23)
• InChIKey: ZKYZKJYYYRBBAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-2-methyl-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine
• 别名: 6-isopropyl-2-methyl-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.208033
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6035415
• LogD (pH = 7.4): 2.7395954
• Log P: 2.8300328
• 摩尔折射率: 103.8591 cm^3
• 极化性: 34.52402 Å^3
• 极化表面积: 79.38 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: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -3.83
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5