7-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 790061
• 分子式: C14H12N4O2S
• 平均质量: 300.33568
• 单一同位素质量: 300.06809664
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1Cc2c(c(=O)[nH]cn2)CC1
• Canonical SMILES: O=C(c1cc2c([nH]1)ccs2)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C14H12N4O2S/c19-13-8-1-3-18(6-11(8)15-7-16-13)14(20)10-5-12-9(17-10)2-4-21-12/h2,4-5,7,17H,1,3,6H2,(H,15,16,19)
• InChIKey: ONLZHGBOYCXBJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.230136
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.21443129
• LogD (pH = 7.4): 0.20887749
• Log P: 0.21452415
• 摩尔折射率: 79.3699 cm^3
• 极化性: 30.175264 Å^3
• 极化表面积: 77.56 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: 3
• 质子供体: 2
• Log P: 0.28
• LOG S: -2.94
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 1