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

• ChemBase编号: 374518
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(CC(=O)N2CC(C(=O)Cc3ccccc3)CCC2)c(nc(nc1C)N)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)Cc1c(C)nc(nc1C)N)Cc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-14-18(15(2)24-21(22)23-14)12-20(27)25-10-6-9-17(13-25)19(26)11-16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-13H2,1-2H3,(H2,22,23,24)
• InChIKey: INCKVEZUPZZARR-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-phenylacetyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(2-phenylacetyl)piperidin-1-yl]ethanone
• 别名: 1-{1-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-3-piperidinyl}-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.384599
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6623199
• LogD (pH = 7.4): 1.8308294
• Log P: 1.8334771
• 摩尔折射率: 105.9758 cm^3
• 极化性: 39.923862 Å^3
• 极化表面积: 89.18 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.35
• 极化表面积: 89.18 Å^2
• 可自由旋转的化学键: 5