4-cyclopropyl-6-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]pyrimidine

• ChemBase编号: 661413
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: c1(cc(C2CC2)ncn1)N1CCC(c2ncon2)CC1
• Canonical SMILES: c1nc(cc(n1)C1CC1)N1CCC(CC1)c1nocn1
• InChI: InChI=1S/C14H17N5O/c1-2-10(1)12-7-13(16-8-15-12)19-5-3-11(4-6-19)14-17-9-20-18-14/h7-11H,1-6H2
• InChIKey: KCYPBDLCDNJMIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-6-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4-cyclopropyl-6-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]pyrimidine
• 别名: 4-cyclopropyl-6-[4-(1,2,4-oxadiazol-3-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): 1.9036381
• LogD (pH = 7.4): 2.2187781
• Log P: 2.2247958
• 摩尔折射率: 76.4918 cm^3
• 极化性: 27.533852 Å^3
• 极化表面积: 67.94 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: 5
• 质子供体: 0
• Log P: 0.85
• LOG S: -3.05
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3