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

• ChemBase编号: 705591
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(ncc(CN2CCN(CC2)CCOC)cn1)C1CCCCC1
• Canonical SMILES: COCCN1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C18H30N4O/c1-23-12-11-21-7-9-22(10-8-21)15-16-13-19-18(20-14-16)17-5-3-2-4-6-17/h13-14,17H,2-12,15H2,1H3
• InChIKey: GBQYYFBGLGAKHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12913536
• LogD (pH = 7.4): 1.6126558
• Log P: 2.1708944
• 摩尔折射率: 94.1852 cm^3
• 极化性: 36.52875 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 0.46
• LOG S: -0.91
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6