[(2-cyclohexylpyrimidin-5-yl)methyl][(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine

• ChemBase编号: 404903
• 分子式: C20H31N5
• 平均质量: 341.49364
• 单一同位素质量: 341.25794602
• SMILES: c1(cn(nc1)C)CN(Cc1cnc(nc1)C1CCCCC1)CC(C)C
• Canonical SMILES: CC(CN(Cc1cnn(c1)C)Cc1cnc(nc1)C1CCCCC1)C
• InChI: InChI=1S/C20H31N5/c1-16(2)12-25(15-18-11-23-24(3)13-18)14-17-9-21-20(22-10-17)19-7-5-4-6-8-19/h9-11,13,16,19H,4-8,12,14-15H2,1-3H3
• InChIKey: PCJMUPSXMUSMIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-cyclohexylpyrimidin-5-yl)methyl][(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine
• IUPAC传统名: [(2-cyclohexylpyrimidin-5-yl)methyl](2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-[(2-cyclohexylpyrimidin-5-yl)methyl]-2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4465836
• LogD (pH = 7.4): 3.1903214
• Log P: 3.7550797
• 摩尔折射率: 114.3518 cm^3
• 极化性: 39.520676 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.24
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7