[(2-cyclohexylpyrimidin-5-yl)methyl][(5-cyclopropyl-1H-pyrazol-3-yl)methyl]methylamine

• ChemBase编号: 401844
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: c1([nH]nc(c1)CN(Cc1cnc(nc1)C1CCCCC1)C)C1CC1
• Canonical SMILES: CN(Cc1n[nH]c(c1)C1CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C19H27N5/c1-24(13-17-9-18(23-22-17)15-7-8-15)12-14-10-20-19(21-11-14)16-5-3-2-4-6-16/h9-11,15-16H,2-8,12-13H2,1H3,(H,22,23)
• InChIKey: LOMMCKDRTDAOBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-cyclohexylpyrimidin-5-yl)methyl][(5-cyclopropyl-1H-pyrazol-3-yl)methyl]methylamine
• IUPAC传统名: [(2-cyclohexylpyrimidin-5-yl)methyl][(5-cyclopropyl-1H-pyrazol-3-yl)methyl]methylamine
• 别名: 1-(2-cyclohexylpyrimidin-5-yl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.07336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4810498
• LogD (pH = 7.4): 3.1913786
• Log P: 3.21491
• 摩尔折射率: 97.2125 cm^3
• 极化性: 36.946613 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.95
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6