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

• ChemBase编号: 358879
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: c1(nc(cc(=O)[nH]1)C1OCCC1)c1c(CN(Cc2cscc2)C)cccc1
• Canonical SMILES: CN(Cc1ccccc1c1[nH]c(=O)cc(n1)C1CCCO1)Cc1cscc1
• InChI: InChI=1S/C21H23N3O2S/c1-24(12-15-8-10-27-14-15)13-16-5-2-3-6-17(16)21-22-18(11-20(25)23-21)19-7-4-9-26-19/h2-3,5-6,8,10-11,14,19H,4,7,9,12-13H2,1H3,(H,22,23,25)
• InChIKey: PBAULHZWCRIKQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.097604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44038388
• LogD (pH = 7.4): 2.2058237
• Log P: 2.7574556
• 摩尔折射率: 109.6065 cm^3
• 极化性: 41.26381 Å^3
• 极化表面积: 53.93 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: 1.7
• LOG S: -3.43
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6