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

• ChemBase编号: 625223
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: n1(c(nnc1)CCNc1nc(nc(c1)C)c1ccccc1)C(C)C
• Canonical SMILES: Cc1cc(NCCc2nncn2C(C)C)nc(n1)c1ccccc1
• InChI: InChI=1S/C18H22N6/c1-13(2)24-12-20-23-17(24)9-10-19-16-11-14(3)21-18(22-16)15-7-5-4-6-8-15/h4-8,11-13H,9-10H2,1-3H3,(H,19,21,22)
• InChIKey: MJLKOSNDMCIWOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7415835
• LogD (pH = 7.4): 2.5601306
• Log P: 2.593181
• 摩尔折射率: 109.1063 cm^3
• 极化性: 36.29179 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: 2.43
• LOG S: -3.62
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6