4-cyclopropyl-6-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidine

• ChemBase编号: 511808
• 分子式: C14H18N6
• 平均质量: 270.33292
• 单一同位素质量: 270.15929461
• SMILES: n1(cnnc1)C1CCN(c2cc(C3CC3)ncn2)CC1
• Canonical SMILES: C1CN(CCC1n1cnnc1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C14H18N6/c1-2-11(1)13-7-14(16-8-15-13)19-5-3-12(4-6-19)20-9-17-18-10-20/h7-12H,1-6H2
• InChIKey: SSWCXKRACVSRTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-6-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4-cyclopropyl-6-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidine
• 别名: 4-cyclopropyl-6-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.29719386
• LogD (pH = 7.4): 0.6120324
• Log P: 0.6180401
• 摩尔折射率: 79.0438 cm^3
• 极化性: 28.334263 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 0.47
• LOG S: -2.63
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3