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

• ChemBase编号: 437563
• 分子式: C21H19N3O2S
• 平均质量: 377.45946
• 单一同位素质量: 377.11979786
• SMILES: n1c([nH]c(=O)cc1c1cocc1)c1cc(CN(Cc2sccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)c1[nH]c(=O)cc(n1)c1ccoc1
• InChI: InChI=1S/C21H19N3O2S/c1-24(13-18-6-3-9-27-18)12-15-4-2-5-16(10-15)21-22-19(11-20(25)23-21)17-7-8-26-14-17/h2-11,14H,12-13H2,1H3,(H,22,23,25)
• InChIKey: UDIGRTSERPVIHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.122315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.59760034
• LogD (pH = 7.4): 2.3574364
• Log P: 3.0385368
• 摩尔折射率: 108.2619 cm^3
• 极化性: 40.460495 Å^3
• 极化表面积: 57.84 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: 3.33
• LOG S: -4.8
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 6