7-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 458459
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)c1cc3c4c([nH]c3cc1)CCCC4)CC2
• Canonical SMILES: O=C(c1ccc2c(c1)c1CCCCc1[nH]2)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C20H20N4O2/c25-19-14-7-8-24(10-18(14)21-11-22-19)20(26)12-5-6-17-15(9-12)13-3-1-2-4-16(13)23-17/h5-6,9,11,23H,1-4,7-8,10H2,(H,21,22,25)
• InChIKey: HHJYLJPOWNYNBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(2,3,4,9-tetrahydro-1H-carbazol-6-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.365077
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6242583
• LogD (pH = 7.4): 1.6201779
• Log P: 1.6243229
• 摩尔折射率: 100.1162 cm^3
• 极化性: 37.967777 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: 1.4
• LOG S: -2.94
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 1