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

• ChemBase编号: 748208
• 分子式: C22H20N4OS
• 平均质量: 388.4854
• 单一同位素质量: 388.13578228
• SMILES: n1c([nH]c(=O)cc1c1ccncc1)c1ccc(CN(Cc2cscc2)C)cc1
• Canonical SMILES: CN(Cc1cscc1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1ccncc1
• InChI: InChI=1S/C22H20N4OS/c1-26(14-17-8-11-28-15-17)13-16-2-4-19(5-3-16)22-24-20(12-21(27)25-22)18-6-9-23-10-7-18/h2-12,15H,13-14H2,1H3,(H,24,25,27)
• InChIKey: UKKWHDLNLYTYRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.096702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26566273
• LogD (pH = 7.4): 2.0338826
• Log P: 2.577502
• 摩尔折射率: 113.8075 cm^3
• 极化性: 42.69361 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: 2.79
• LOG S: -4.41
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6