2-cyclohexyl-5-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)pyrimidine

• ChemBase编号: 848822
• 分子式: C22H31N5
• 平均质量: 365.51504
• 单一同位素质量: 365.25794602
• SMILES: c1(ncc(CN2CCN(Cc3ncccc3C)CC2)cn1)C1CCCCC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C22H31N5/c1-18-6-5-9-23-21(18)17-27-12-10-26(11-13-27)16-19-14-24-22(25-15-19)20-7-3-2-4-8-20/h5-6,9,14-15,20H,2-4,7-8,10-13,16-17H2,1H3
• InChIKey: LBPNNUUHUXKSAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)pyrimidine
• 别名: 2-cyclohexyl-5-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8678268
• LogD (pH = 7.4): 3.2813027
• Log P: 3.4409513
• 摩尔折射率: 110.1164 cm^3
• 极化性: 42.627254 Å^3
• 极化表面积: 45.15 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: 1.21
• LOG S: -0.59
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5