4-cyclopropyl-6-(3-phenylpiperazin-1-yl)pyrimidine

• ChemBase编号: 681448
• 分子式: C17H20N4
• 平均质量: 280.3675
• 单一同位素质量: 280.16879666
• SMILES: c1(N2CC(NCC2)c2ccccc2)cc(C2CC2)ncn1
• Canonical SMILES: c1ccc(cc1)C1NCCN(C1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C17H20N4/c1-2-4-13(5-3-1)16-11-21(9-8-18-16)17-10-15(14-6-7-14)19-12-20-17/h1-5,10,12,14,16,18H,6-9,11H2
• InChIKey: URZFUKFRJLMGFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-6-(3-phenylpiperazin-1-yl)pyrimidine
• IUPAC传统名: 4-cyclopropyl-6-(3-phenylpiperazin-1-yl)pyrimidine
• 别名: 4-cyclopropyl-6-(3-phenylpiperazin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16016036
• LogD (pH = 7.4): 1.8028777
• Log P: 2.911715
• 摩尔折射率: 84.4933 cm^3
• 极化性: 32.154995 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.35
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3