5,6-dimethyl-2-(4-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 731258
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1ccc(CN(Cc2c3c(nccc3)ccc2)C)cc1
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1ccc(cc1)c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C24H24N4O/c1-16-17(2)26-23(27-24(16)29)19-11-9-18(10-12-19)14-28(3)15-20-6-4-8-22-21(20)7-5-13-25-22/h4-13H,14-15H2,1-3H3,(H,26,27,29)
• InChIKey: UCNQJGWOCJGNBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-(4-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5,6-dimethyl-2-(4-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 5,6-dimethyl-2-(4-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.287753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6036356
• LogD (pH = 7.4): 2.2236195
• Log P: 3.2644167
• 摩尔折射率: 117.273 cm^3
• 极化性: 45.647556 Å^3
• 极化表面积: 57.59 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: 3.25
• LOG S: -4.78
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5