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

• ChemBase编号: 633514
• 分子式: C15H17N7
• 平均质量: 295.34238
• 单一同位素质量: 295.15454358
• SMILES: c1(ncnn1C)c1nc(ncc1)NCCCc1ccncc1
• Canonical SMILES: Cn1ncnc1c1ccnc(n1)NCCCc1ccncc1
• InChI: InChI=1S/C15H17N7/c1-22-14(19-11-20-22)13-6-10-18-15(21-13)17-7-2-3-12-4-8-16-9-5-12/h4-6,8-11H,2-3,7H2,1H3,(H,17,18,21)
• InChIKey: WGOIIRFIXDWEAB-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-[3-(pyridin-4-yl)propyl]pyrimidin-2-amine
• IUPAC传统名: 4-(2-methyl-1,2,4-triazol-3-yl)-N-[3-(pyridin-4-yl)propyl]pyrimidin-2-amine
• 别名: 4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-(3-pyridin-4-ylpropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.483133
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2413963
• LogD (pH = 7.4): 1.5854208
• Log P: 1.5932912
• 摩尔折射率: 107.4809 cm^3
• 极化性: 31.78927 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -1.32
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6