3-{2-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 499668
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)CN1C(=O)OCC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)CN1CCOC1=O
• InChI: InChI=1S/C19H22N6O3/c1-23(2)18-14-5-8-24(16(26)12-25-9-10-28-19(25)27)11-15(14)21-17(22-18)13-3-6-20-7-4-13/h3-4,6-7H,5,8-12H2,1-2H3
• InChIKey: XHUSERNSTYZQKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[4-(dimethylamino)-2-(4-pyridinyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.32227
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0385424
• LogD (pH = 7.4): 1.0659891
• Log P: 1.0663496
• 摩尔折射率: 113.6747 cm^3
• 极化性: 39.156193 Å^3
• 极化表面积: 91.76 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: 0
• Log P: 0.32
• LOG S: -3.57
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 4