7-[2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 360988
• 分子式: C16H15N5O2S2
• 平均质量: 373.4526
• 单一同位素质量: 373.06671675
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)CSc1c3c(sc(c3)C)ncn1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)CSc1ncnc2c1cc(s2)C
• InChI: InChI=1S/C16H15N5O2S2/c1-9-4-11-15(19-8-20-16(11)25-9)24-6-13(22)21-3-2-10-12(5-21)17-7-18-14(10)23/h4,7-8H,2-3,5-6H2,1H3,(H,17,18,23)
• InChIKey: WJJKSWDGBRIPPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-{[(6-methylthieno[2,3-d]pyrimidin-4-yl)thio]acetyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.365082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0067258
• LogD (pH = 7.4): 1.0026464
• Log P: 1.0067915
• 摩尔折射率: 98.5777 cm^3
• 极化性: 36.964687 Å^3
• 极化表面积: 87.55 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: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.2
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 3