2-(2-{6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}ethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 388987
• 分子式: C17H14N4O2S
• 平均质量: 338.38366
• 单一同位素质量: 338.08374671
• SMILES: c12c(ncn(c1=O)CCc1[nH]c(=O)c3c(n1)cccc3)sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(=O)n(cn2)CCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H14N4O2S/c1-10-8-12-16(24-10)18-9-21(17(12)23)7-6-14-19-13-5-3-2-4-11(13)15(22)20-14/h2-5,8-9H,6-7H2,1H3,(H,19,20,22)
• InChIKey: IFHHLNQCEBARLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}ethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-(2-{6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl}ethyl)-3H-quinazolin-4-one
• 别名: 2-[2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)ethyl]quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.895816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2499952
• LogD (pH = 7.4): 2.2513623
• Log P: 2.2524989
• 摩尔折射率: 94.6483 cm^3
• 极化性: 33.40967 Å^3
• 极化表面积: 74.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.58
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 3