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

• ChemBase编号: 641191
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: n1c([nH]c(=O)cc1C1OCCC1)c1cc(CN(Cc2sccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)c1[nH]c(=O)cc(n1)C1CCCO1
• InChI: InChI=1S/C21H23N3O2S/c1-24(14-17-7-4-10-27-17)13-15-5-2-6-16(11-15)21-22-18(12-20(25)23-21)19-8-3-9-26-19/h2,4-7,10-12,19H,3,8-9,13-14H2,1H3,(H,22,23,25)
• InChIKey: AHCJMRSLUKYAHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.132072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42285785
• LogD (pH = 7.4): 2.182865
• Log P: 2.8685105
• 摩尔折射率: 109.3906 cm^3
• 极化性: 41.26612 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: 2.0
• LOG S: -3.69
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6