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

• ChemBase编号: 552812
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: c1(n(ccn1)C)CN1CCN(Cc2cnc(nc2)C2CCCCC2)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C20H30N6/c1-24-8-7-21-19(24)16-26-11-9-25(10-12-26)15-17-13-22-20(23-14-17)18-5-3-2-4-6-18/h7-8,13-14,18H,2-6,9-12,15-16H2,1H3
• InChIKey: HBHASXQZFYVXJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-({4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}methyl)pyrimidine
• 别名: 2-cyclohexyl-5-({4-[(1-methyl-1H-imidazol-2-yl)methyl]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): 0.5320652
• LogD (pH = 7.4): 2.1408038
• Log P: 2.2618475
• 摩尔折射率: 104.9328 cm^3
• 极化性: 40.321793 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.85
• LOG S: -1.5
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5