2-{2-[2-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 353260
• 分子式: C20H18N4O3S
• 平均质量: 394.44692
• 单一同位素质量: 394.10996146
• SMILES: c12c(c(=O)[nH]c(n1)CCn1c(ncc1)c1cc3c(OCO3)cc1)c(c(s2)C)C
• Canonical SMILES: O=c1[nH]c(CCn2ccnc2c2ccc3c(c2)OCO3)nc2c1c(C)c(s2)C
• InChI: InChI=1S/C20H18N4O3S/c1-11-12(2)28-20-17(11)19(25)22-16(23-20)5-7-24-8-6-21-18(24)13-3-4-14-15(9-13)27-10-26-14/h3-4,6,8-9H,5,7,10H2,1-2H3,(H,22,23,25)
• InChIKey: VJCUOHQOTQRODA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 2-{2-[2-(2H-1,3-benzodioxol-5-yl)imidazol-1-yl]ethyl}-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 2-{2-[2-(1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.521788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9470272
• LogD (pH = 7.4): 3.5197887
• Log P: 3.543958
• 摩尔折射率: 116.6714 cm^3
• 极化性: 39.954227 Å^3
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -4.05
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4