2-amino-7-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 450941
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)N)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCc2c(C1)nc([nH]c2=O)N)C
• InChI: InChI=1S/C14H17N5O3/c1-3-10-16-7(2)11(22-10)13(21)19-5-4-8-9(6-19)17-14(15)18-12(8)20/h3-6H2,1-2H3,(H3,15,17,18,20)
• InChIKey: GXGANSUVCUXMII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-amino-7-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-amino-7-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.08091
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1144031
• LogD (pH = 7.4): -1.1097215
• Log P: -1.1016039
• 摩尔折射率: 79.0513 cm^3
• 极化性: 28.92051 Å^3
• 极化表面积: 113.82 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: -1.24
• LOG S: -1.66
• 极化表面积: 118.11 Å^2
• 可自由旋转的化学键: 2