4-ethyl-6-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]pyrimidine

• ChemBase编号: 629262
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: N1(c2cc(ncn2)CC)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)c1ncnc(c1)CC
• InChI: InChI=1S/C15H26N4/c1-5-13-9-15(17-11-16-13)18-7-8-19(12(3)4)14(6-2)10-18/h9,11-12,14H,5-8,10H2,1-4H3
• InChIKey: CBCFUGDODCBLJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 4-ethyl-6-(3-ethyl-4-isopropylpiperazin-1-yl)pyrimidine
• 别名: 4-ethyl-6-(3-ethyl-4-isopropyl-1-piperazinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.05047177
• LogD (pH = 7.4): 2.0249324
• Log P: 3.1437428
• 摩尔折射率: 80.8431 cm^3
• 极化性: 30.655163 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -2.63
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4