2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(2-methylphenyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 376722
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(CC(=O)N2CC(c3c(C)cccc3)CCC2)c(nc(nc1C)N)C
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1C)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C20H26N4O/c1-13-7-4-5-9-17(13)16-8-6-10-24(12-16)19(25)11-18-14(2)22-20(21)23-15(18)3/h4-5,7,9,16H,6,8,10-12H2,1-3H3,(H2,21,22,23)
• InChIKey: XEQLFBPNKZDRCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(2-methylphenyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(2-methylphenyl)piperidin-1-yl]ethanone
• 别名: 4,6-dimethyl-5-{2-[3-(2-methylphenyl)-1-piperidinyl]-2-oxoethyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1319008
• LogD (pH = 7.4): 2.3004103
• Log P: 2.303058
• 摩尔折射率: 101.2247 cm^3
• 极化性: 37.931004 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.18
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3