5,6-dimethyl-2-[4-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 684748
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1ccc(CN(Cc2c(ccs2)C)C)cc1
• Canonical SMILES: CN(Cc1sccc1C)Cc1ccc(cc1)c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C20H23N3OS/c1-13-9-10-25-18(13)12-23(4)11-16-5-7-17(8-6-16)19-21-15(3)14(2)20(24)22-19/h5-10H,11-12H2,1-4H3,(H,21,22,24)
• InChIKey: WBUWMCDLMPSMMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-[4-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5,6-dimethyl-2-[4-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)phenyl]-3H-pyrimidin-4-one
• 别名: 5,6-dimethyl-2-[4-({methyl[(3-methyl-2-thienyl)methyl]amino}methyl)phenyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.179715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0496405
• LogD (pH = 7.4): 2.762125
• Log P: 3.6383789
• 摩尔折射率: 105.2828 cm^3
• 极化性: 39.377003 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.73
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5