2-(4-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenyl)-3H,4H,5H,7H-thieno[3,4-d]pyrimidin-4-one

• ChemBase编号: 453267
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: [nH]1c(nc2c(c1=O)CSC2)c1ccc(CN(Cc2cocc2)C)cc1
• Canonical SMILES: CN(Cc1cocc1)Cc1ccc(cc1)c1nc2CSCc2c(=O)[nH]1
• InChI: InChI=1S/C19H19N3O2S/c1-22(9-14-6-7-24-10-14)8-13-2-4-15(5-3-13)18-20-17-12-25-11-16(17)19(23)21-18/h2-7,10H,8-9,11-12H2,1H3,(H,20,21,23)
• InChIKey: XWTTVHXYGPIOQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenyl)-3H,4H,5H,7H-thieno[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(4-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenyl)-3H,5H,7H-thieno[3,4-d]pyrimidin-4-one
• 别名: 2-(4-{[(3-furylmethyl)(methyl)amino]methyl}phenyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.018022
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.002137936
• LogD (pH = 7.4): 1.7289805
• Log P: 2.0502193
• 摩尔折射率: 101.805 cm^3
• 极化性: 38.16646 Å^3
• 极化表面积: 57.84 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.1
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5