2-(dimethylamino)-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: 729947
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1[nH]c3c(c1)scc3)CC2)N(C)C
• Canonical SMILES: O=C(c1cc2c([nH]1)ccs2)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C16H17N5O2S/c1-20(2)16-18-12-8-21(5-3-9(12)14(22)19-16)15(23)11-7-13-10(17-11)4-6-24-13/h4,6-7,17H,3,5,8H2,1-2H3,(H,18,19,22)
• InChIKey: WPWVQXNNIFCNSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-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: 2-(dimethylamino)-7-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(dimethylamino)-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: 8.9420185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49444288
• LogD (pH = 7.4): 0.5150393
• Log P: 0.5264295
• 摩尔折射率: 92.7285 cm^3
• 极化性: 34.99429 Å^3
• 极化表面积: 80.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.38
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 2