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

• ChemBase编号: 668523
• 分子式: C22H25N3O2S
• 平均质量: 395.5178
• 单一同位素质量: 395.16674806
• SMILES: n1c([nH]c(=O)cc1C1CCOCC1)c1cc(CN(Cc2sccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)C1CCOCC1
• InChI: InChI=1S/C22H25N3O2S/c1-25(15-19-6-3-11-28-19)14-16-4-2-5-18(12-16)22-23-20(13-21(26)24-22)17-7-9-27-10-8-17/h2-6,11-13,17H,7-10,14-15H2,1H3,(H,23,24,26)
• InChIKey: NOOCVVRUXJZIFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.145881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42553017
• LogD (pH = 7.4): 2.1857867
• Log P: 2.8776684
• 摩尔折射率: 114.4294 cm^3
• 极化性: 43.10694 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: 2.28
• LOG S: -4.03
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6