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

• ChemBase编号: 560909
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: n1(ncnc1)C(CNc1nc(nc(c1)C)CCC)C
• Canonical SMILES: CCCc1nc(NCC(n2cncn2)C)cc(n1)C
• InChI: InChI=1S/C13H20N6/c1-4-5-12-17-10(2)6-13(18-12)15-7-11(3)19-9-14-8-16-19/h6,8-9,11H,4-5,7H2,1-3H3,(H,15,17,18)
• InChIKey: ZFGXNKJJCMUXLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.837158
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43415007
• LogD (pH = 7.4): 1.6800852
• Log P: 1.7997125
• 摩尔折射率: 88.2587 cm^3
• 极化性: 27.858297 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: 2.54
• LOG S: -3.27
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6