2-methyl-6-{thieno[2,3-d]pyrimidin-4-yl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 683425
• 分子式: C15H10N4OS
• 平均质量: 294.3311
• 单一同位素质量: 294.05753196
• SMILES: c12c(=O)[nH]c(nc1ccc(c1c3c(ncn1)scc3)c2)C
• Canonical SMILES: Cc1nc2ccc(cc2c(=O)[nH]1)c1ncnc2c1ccs2
• InChI: InChI=1S/C15H10N4OS/c1-8-18-12-3-2-9(6-11(12)14(20)19-8)13-10-4-5-21-15(10)17-7-16-13/h2-7H,1H3,(H,18,19,20)
• InChIKey: FEKASDBGQPSCHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.94301
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1245575
• LogD (pH = 7.4): 2.1254847
• Log P: 2.1264927
• 摩尔折射率: 82.1111 cm^3
• 极化性: 31.49711 Å^3
• 极化表面积: 67.24 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.75
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 1