2-(4-{[methyl(1-methylpyrrolidin-3-yl)amino]methyl}phenyl)-6-propyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 598936
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1ccc(CN(C2CN(CC2)C)C)cc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(C1CCN(C1)C)C
• InChI: InChI=1S/C20H28N4O/c1-4-5-17-12-19(25)22-20(21-17)16-8-6-15(7-9-16)13-24(3)18-10-11-23(2)14-18/h6-9,12,18H,4-5,10-11,13-14H2,1-3H3,(H,21,22,25)
• InChIKey: DAAYISBRFQWXRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[methyl(1-methylpyrrolidin-3-yl)amino]methyl}phenyl)-6-propyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{[methyl(1-methylpyrrolidin-3-yl)amino]methyl}phenyl)-6-propyl-3H-pyrimidin-4-one
• 别名: 2-(4-{[methyl(1-methylpyrrolidin-3-yl)amino]methyl}phenyl)-6-propylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.5829115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1090322
• LogD (pH = 7.4): 0.4395038
• Log P: 1.6727316
• 摩尔折射率: 104.0927 cm^3
• 极化性: 39.39276 Å^3
• 极化表面积: 47.94 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: 2.53
• LOG S: -3.84
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6