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

• ChemBase编号: 644620
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1([nH]c(=O)cc(n1)C)c1ccc(CN(Cc2sccc2)CCO)cc1
• Canonical SMILES: OCCN(Cc1cccs1)Cc1ccc(cc1)c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C19H21N3O2S/c1-14-11-18(24)21-19(20-14)16-6-4-15(5-7-16)12-22(8-9-23)13-17-3-2-10-25-17/h2-7,10-11,23H,8-9,12-13H2,1H3,(H,20,21,24)
• InChIKey: RWTPOCZNZYKFCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.130387
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21361245
• LogD (pH = 7.4): 1.5528781
• Log P: 2.1462908
• 摩尔折射率: 102.1768 cm^3
• 极化性: 38.239708 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.49
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7