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

• ChemBase编号: 515163
• 分子式: C24H22N4O
• 平均质量: 382.45768
• 单一同位素质量: 382.17936134
• SMILES: n1c([nH]c(=O)cc1c1ccncc1)c1ccc(CN(Cc2ccccc2)C)cc1
• Canonical SMILES: CN(Cc1ccccc1)Cc1ccc(cc1)c1[nH]c(=O)cc(n1)c1ccncc1
• InChI: InChI=1S/C24H22N4O/c1-28(16-18-5-3-2-4-6-18)17-19-7-9-21(10-8-19)24-26-22(15-23(29)27-24)20-11-13-25-14-12-20/h2-15H,16-17H2,1H3,(H,26,27,29)
• InChIKey: HWMXMPKCLMTMKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[benzyl(methyl)amino]methyl}phenyl)-6-(pyridin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{[benzyl(methyl)amino]methyl}phenyl)-6-(pyridin-4-yl)-3H-pyrimidin-4-one
• 别名: 2-(4-{[benzyl(methyl)amino]methyl}phenyl)-6-(4-pyridinyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.1688795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15966496
• LogD (pH = 7.4): 1.8926843
• Log P: 2.7225537
• 摩尔折射率: 116.7017 cm^3
• 极化性: 44.075073 Å^3
• 极化表面积: 57.59 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: 3.14
• LOG S: -4.67
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6