1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one

• ChemBase编号: 855333
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c12c(ncnc1CN(C(=O)CCc1nc3c(nc1O)cccc3)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N(C)C)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C20H22N6O2/c1-25(2)19-13-9-10-26(11-17(13)21-12-22-19)18(27)8-7-16-20(28)24-15-6-4-3-5-14(15)23-16/h3-6,12H,7-11H2,1-2H3,(H,24,28)
• InChIKey: VLEJCLSCEJCNMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• 别名: 3-{3-[4-(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-3-oxopropyl}quinoxalin-2-ol

理论计算性质

JChem

• Acid pKa: 11.039275
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7905651
• LogD (pH = 7.4): 1.8110697
• Log P: 1.8114376
• 摩尔折射率: 105.6516 cm^3
• 极化性: 40.80774 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.56
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 4