4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-(1-phenylcyclopropyl)pyrimidin-2-amine

• ChemBase编号: 346221
• 分子式: C16H16N6
• 平均质量: 292.33844
• 单一同位素质量: 292.14364454
• SMILES: c1(ncnn1C)c1nc(NC2(CC2)c2ccccc2)ncc1
• Canonical SMILES: Cn1ncnc1c1ccnc(n1)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C16H16N6/c1-22-14(18-11-19-22)13-7-10-17-15(20-13)21-16(8-9-16)12-5-3-2-4-6-12/h2-7,10-11H,8-9H2,1H3,(H,17,20,21)
• InChIKey: XNTSUXOEVGWWRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.471087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4665787
• LogD (pH = 7.4): 2.4670606
• Log P: 2.467067
• 摩尔折射率: 107.3826 cm^3
• 极化性: 32.03237 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.29
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4