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

• ChemBase编号: 411121
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(CC(=O)N2CC(CCc3ccccc3)CCC2)c(nc(nc1C)N)C
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C21H28N4O/c1-15-19(16(2)24-21(22)23-15)13-20(26)25-12-6-9-18(14-25)11-10-17-7-4-3-5-8-17/h3-5,7-8,18H,6,9-14H2,1-2H3,(H2,22,23,24)
• InChIKey: ZAWGPVNPIGZGOC-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-phenylethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(2-phenylethyl)piperidin-1-yl]ethanone
• 别名: 4,6-dimethyl-5-{2-oxo-2-[3-(2-phenylethyl)-1-piperidinyl]ethyl}-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): 2.5076165
• LogD (pH = 7.4): 2.6761262
• Log P: 2.6787739
• 摩尔折射率: 105.3855 cm^3
• 极化性: 39.77584 Å^3
• 极化表面积: 72.11 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: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.67
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 5