2-cyclohexyl-5-{[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl}pyrimidine

• ChemBase编号: 336105
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: C1(C(=O)N2CCCC2)NCCN(C1)Cc1cnc(nc1)C1CCCCC1
• Canonical SMILES: O=C(N1CCCC1)C1NCCN(C1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C20H31N5O/c26-20(25-9-4-5-10-25)18-15-24(11-8-21-18)14-16-12-22-19(23-13-16)17-6-2-1-3-7-17/h12-13,17-18,21H,1-11,14-15H2
• InChIKey: WGQDDOJOPSFYGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-{[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-{[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl}pyrimidine
• 别名: 2-cyclohexyl-5-{[3-(1-pyrrolidinylcarbonyl)-1-piperazinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7316066
• LogD (pH = 7.4): 1.013136
• Log P: 1.63523
• 摩尔折射率: 102.8335 cm^3
• 极化性: 39.99789 Å^3
• 极化表面积: 61.36 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: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.97
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4