2-(dimethylamino)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(3-methylphenyl)ethan-1-one

• ChemBase编号: 395980
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(N1CCC(c2nc(nc(c2)O)C)CC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)N1CCC(CC1)c1cc(O)nc(n1)C)N(C)C
• InChI: InChI=1S/C21H28N4O2/c1-14-6-5-7-17(12-14)20(24(3)4)21(27)25-10-8-16(9-11-25)18-13-19(26)23-15(2)22-18/h5-7,12-13,16,20H,8-11H2,1-4H3,(H,22,23,26)
• InChIKey: MXAMBOMXKCUYQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(3-methylphenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
• 别名: 6-{1-[(dimethylamino)(3-methylphenyl)acetyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.001258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2350103
• LogD (pH = 7.4): 2.8304832
• Log P: 3.1303606
• 摩尔折射率: 107.0582 cm^3
• 极化性: 40.84235 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.35
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4