6-cyclopropyl-N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 560310
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: n1c(noc1CCNc1cc(C2CC2)ncn1)C1CC1
• Canonical SMILES: C(Cc1onc(n1)C1CC1)Nc1ncnc(c1)C1CC1
• InChI: InChI=1S/C14H17N5O/c1-2-9(1)11-7-12(17-8-16-11)15-6-5-13-18-14(19-20-13)10-3-4-10/h7-10H,1-6H2,(H,15,16,17)
• InChIKey: ZIMYCYPRIXUGES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]pyrimidin-4-amine
• 别名: 6-cyclopropyl-N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8076574
• LogD (pH = 7.4): 2.1812847
• Log P: 2.189026
• 摩尔折射率: 76.499 cm^3
• 极化性: 27.458101 Å^3
• 极化表面积: 76.73 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: 1.12
• LOG S: -3.05
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6