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

• ChemBase编号: 432790
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: c1(nc(cc(=O)[nH]1)C(C)(C)C)c1c(CN(Cc2cscc2)C)cccc1
• Canonical SMILES: CN(Cc1ccccc1c1nc(cc(=O)[nH]1)C(C)(C)C)Cc1cscc1
• InChI: InChI=1S/C21H25N3OS/c1-21(2,3)18-11-19(25)23-20(22-18)17-8-6-5-7-16(17)13-24(4)12-15-9-10-26-14-15/h5-11,14H,12-13H2,1-4H3,(H,22,23,25)
• InChIKey: MAUVYFTWGCREBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.110734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6435293
• LogD (pH = 7.4): 3.4092665
• Log P: 3.9666972
• 摩尔折射率: 109.4941 cm^3
• 极化性: 41.302513 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.94
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6