2-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine

• ChemBase编号: 835305
• 分子式: C14H18N6
• 平均质量: 270.33292
• 单一同位素质量: 270.15929461
• SMILES: n1c(n[nH]c1C1CCN(c2ncccn2)CC1)C1CC1
• Canonical SMILES: c1cnc(nc1)N1CCC(CC1)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C14H18N6/c1-6-15-14(16-7-1)20-8-4-11(5-9-20)13-17-12(18-19-13)10-2-3-10/h1,6-7,10-11H,2-5,8-9H2,(H,17,18,19)
• InChIKey: KPJYISMPKRGIHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 2-[4-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine
• 别名: 2-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine

理论计算性质

JChem

• Acid pKa: 10.055234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1439378
• LogD (pH = 7.4): 2.1456838
• Log P: 2.1466506
• 摩尔折射率: 78.2189 cm^3
• 极化性: 28.329964 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.89
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3