4-(4-{[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide

• ChemBase编号: 498476
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: n1c(nc2c(c1NCCN1C(=O)OCC1)CCNC2)c1ccc(C(=O)N)cc1
• Canonical SMILES: O=C1OCCN1CCNc1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H22N6O3/c20-16(26)12-1-3-13(4-2-12)17-23-15-11-21-6-5-14(15)18(24-17)22-7-8-25-9-10-28-19(25)27/h1-4,21H,5-11H2,(H2,20,26)(H,22,23,24)
• InChIKey: QGEGCXAQAYYUDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• IUPAC传统名: 4-(4-{[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• 别名: 4-(4-{[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.997971
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.732669
• LogD (pH = 7.4): 0.02272884
• Log P: 0.8214691
• 摩尔折射率: 115.6994 cm^3
• 极化性: 39.433804 Å^3
• 极化表面积: 122.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.77
• LOG S: -2.64
• 极化表面积: 122.47 Å^2
• 可自由旋转的化学键: 6