2-(2-{[(2,2-dimethyloxan-4-yl)(methyl)amino]methyl}phenyl)-6-(2-methylpropyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 610944
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(nc(cc(=O)[nH]1)CC(C)C)c1c(CN(C2CC(OCC2)(C)C)C)cccc1
• Canonical SMILES: CC(Cc1cc(=O)[nH]c(n1)c1ccccc1CN(C1CCOC(C1)(C)C)C)C
• InChI: InChI=1S/C23H33N3O2/c1-16(2)12-18-13-21(27)25-22(24-18)20-9-7-6-8-17(20)15-26(5)19-10-11-28-23(3,4)14-19/h6-9,13,16,19H,10-12,14-15H2,1-5H3,(H,24,25,27)
• InChIKey: YANKGMMANXHMIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(2,2-dimethyloxan-4-yl)(methyl)amino]methyl}phenyl)-6-(2-methylpropyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(2-{[(2,2-dimethyloxan-4-yl)(methyl)amino]methyl}phenyl)-6-(2-methylpropyl)-3H-pyrimidin-4-one
• 别名: 2-(2-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)(methyl)amino]methyl}phenyl)-6-isobutylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.841275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0330149
• LogD (pH = 7.4): 1.3564795
• Log P: 2.5591257
• 摩尔折射率: 115.5881 cm^3
• 极化性: 44.078304 Å^3
• 极化表面积: 53.93 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: 2.97
• LOG S: -4.53
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6