2-cyclohexyl-5-{[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methyl}pyrimidine

• ChemBase编号: 702098
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C(=O)(N1CCN(Cc2cnc(nc2)C2CCCCC2)CC1)c1[nH]ccc1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C20H27N5O/c26-20(18-7-4-8-21-18)25-11-9-24(10-12-25)15-16-13-22-19(23-14-16)17-5-2-1-3-6-17/h4,7-8,13-14,17,21H,1-3,5-6,9-12,15H2
• InChIKey: RKLTYWLVOJEWML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-{[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-{[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methyl}pyrimidine
• 别名: 2-cyclohexyl-5-{[4-(1H-pyrrol-2-ylcarbonyl)piperazin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• Acid pKa: 13.757144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7747769
• LogD (pH = 7.4): 2.222102
• Log P: 2.2321954
• 摩尔折射率: 102.7197 cm^3
• 极化性: 38.923447 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.95
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4