2-(4-{[methyl(6-methyl-2-phenylpyrimidin-4-yl)amino]methyl}piperidin-1-yl)ethan-1-ol

• ChemBase编号: 529621
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1c(cc(nc1c1ccccc1)C)N(CC1CCN(CC1)CCO)C
• Canonical SMILES: OCCN1CCC(CC1)CN(c1cc(C)nc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H28N4O/c1-16-14-19(22-20(21-16)18-6-4-3-5-7-18)23(2)15-17-8-10-24(11-9-17)12-13-25/h3-7,14,17,25H,8-13,15H2,1-2H3
• InChIKey: ZONMFGVTFVABBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[methyl(6-methyl-2-phenylpyrimidin-4-yl)amino]methyl}piperidin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[methyl(6-methyl-2-phenylpyrimidin-4-yl)amino]methyl}piperidin-1-yl)ethanol
• 别名: 2-(4-{[methyl(6-methyl-2-phenylpyrimidin-4-yl)amino]methyl}piperidin-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8013896
• LogD (pH = 7.4): 1.6012331
• Log P: 3.1980722
• 摩尔折射率: 114.0284 cm^3
• 极化性: 39.719715 Å^3
• 极化表面积: 52.49 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: 3.16
• LOG S: -3.38
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6