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

• ChemBase编号: 776939
• 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)c1cc(CN(Cc2sccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1ccncc1
• InChI: InChI=1S/C22H20N4OS/c1-26(15-19-6-3-11-28-19)14-16-4-2-5-18(12-16)22-24-20(13-21(27)25-22)17-7-9-23-10-8-17/h2-13H,14-15H2,1H3,(H,24,25,27)
• InChIKey: XCINZCHKLCANSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.123222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23693508
• LogD (pH = 7.4): 1.9994693
• Log P: 2.6810207
• 摩尔折射率: 113.5916 cm^3
• 极化性: 42.696327 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