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

• ChemBase编号: 610604
• 分子式: C24H22N4O2
• 平均质量: 398.45708
• 单一同位素质量: 398.17427596
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN(Cc2cc(O)ccc2)C)cc1
• Canonical SMILES: CN(Cc1cccc(c1)O)Cc1ccc(cc1)c1[nH]c(=O)cc(n1)c1cccnc1
• InChI: InChI=1S/C24H22N4O2/c1-28(16-18-4-2-6-21(29)12-18)15-17-7-9-19(10-8-17)24-26-22(13-23(30)27-24)20-5-3-11-25-14-20/h2-14,29H,15-16H2,1H3,(H,26,27,30)
• InChIKey: SPSKCRXUZNFFLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.935481
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2904581
• LogD (pH = 7.4): 2.0461957
• Log P: 2.415341
• 摩尔折射率: 118.6826 cm^3
• 极化性: 44.656734 Å^3
• 极化表面积: 77.82 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: 5
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.64
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6