6-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 616351
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: c12c(ncnc1CN(C(=O)c1cc3[nH]c(=O)c(=O)[nH]c3cc1)CC2)N(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C18H18N6O3/c1-23(2)15-11-5-6-24(8-14(11)19-9-20-15)18(27)10-3-4-12-13(7-10)22-17(26)16(25)21-12/h3-4,7,9H,5-6,8H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: YUVIRLMWRQBRAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-{[4-(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-1,4-dihydroquinoxaline-2,3-dione

理论计算性质

JChem

• Acid pKa: 10.029312
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5335685
• LogD (pH = 7.4): 0.55318683
• Log P: 0.5544234
• 摩尔折射率: 102.6134 cm^3
• 极化性: 36.006714 Å^3
• 极化表面积: 107.53 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: 5
• 质子供体: 2
• Log P: -0.98
• LOG S: -2.34
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 2