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

• ChemBase编号: 817135
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(nc(cc(=O)[nH]1)CC(C)C)c1c(CN(CC(C)C)C)cccc1
• Canonical SMILES: CC(CN(Cc1ccccc1c1nc(CC(C)C)cc(=O)[nH]1)C)C
• InChI: InChI=1S/C20H29N3O/c1-14(2)10-17-11-19(24)22-20(21-17)18-9-7-6-8-16(18)13-23(5)12-15(3)4/h6-9,11,14-15H,10,12-13H2,1-5H3,(H,21,22,24)
• InChIKey: PHMQJXCJHXJURG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.83718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6169785
• LogD (pH = 7.4): 1.9349662
• Log P: 3.1361187
• 摩尔折射率: 101.7998 cm^3
• 极化性: 38.60455 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.8
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 7