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

• ChemBase编号: 318908
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: N1(c2cc(ncc2)C)CCN(Cc2cnc(nc2)C2CCCCC2)CC1
• Canonical SMILES: Cc1nccc(c1)N1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C21H29N5/c1-17-13-20(7-8-22-17)26-11-9-25(10-12-26)16-18-14-23-21(24-15-18)19-5-3-2-4-6-19/h7-8,13-15,19H,2-6,9-12,16H2,1H3
• InChIKey: HRVQAIIQZVIRMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-{[4-(2-methylpyridin-4-yl)piperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-{[4-(2-methylpyridin-4-yl)piperazin-1-yl]methyl}pyrimidine
• 别名: 2-cyclohexyl-5-{[4-(2-methylpyridin-4-yl)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): 0.4606406
• LogD (pH = 7.4): 1.8705337
• Log P: 3.253185
• 摩尔折射率: 106.0748 cm^3
• 极化性: 40.38735 Å^3
• 极化表面积: 45.15 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: 0
• Log P: 2.56
• LOG S: -2.94
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4