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

• ChemBase编号: 743916
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1c(CN(CCC(C)C)C)cccc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccccc1CN(CCC(C)C)C
• InChI: InChI=1S/C20H29N3O/c1-5-8-17-13-19(24)22-20(21-17)18-10-7-6-9-16(18)14-23(4)12-11-15(2)3/h6-7,9-10,13,15H,5,8,11-12,14H2,1-4H3,(H,21,22,24)
• InChIKey: HVMUQCAVGYUHMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.785548
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7543884
• LogD (pH = 7.4): 2.1962612
• Log P: 3.3536866
• 摩尔折射率: 101.9292 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.89
• LOG S: -4.91
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 8