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

• ChemBase编号: 370458
• 分子式: C16H22N8
• 平均质量: 326.39948
• 单一同位素质量: 326.19674274
• SMILES: c1(c(n(nc1)CCC)C)c1nc(NC(c2n(cnn2)C)C)ncc1
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)NC(c1nncn1C)C
• InChI: InChI=1S/C16H22N8/c1-5-8-24-12(3)13(9-19-24)14-6-7-17-16(21-14)20-11(2)15-22-18-10-23(15)4/h6-7,9-11H,5,8H2,1-4H3,(H,17,20,21)
• InChIKey: FXVWCGIVUITFGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(5-methyl-1-propylpyrazol-4-yl)pyrimidin-2-amine
• 别名: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.915891
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2498966
• LogD (pH = 7.4): 1.2522538
• Log P: 1.2522852
• 摩尔折射率: 107.4532 cm^3
• 极化性: 35.619328 Å^3
• 极化表面积: 86.34 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: 0.33
• LOG S: -3.17
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6