7-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 668772
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: N1(C(=O)c2cc3c(NC(=O)CO3)cc2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1ccc2c(c1)OCC(=O)N2
• InChI: InChI=1S/C17H16N4O3/c1-2-15-18-6-11-7-21(8-13(11)19-15)17(23)10-3-4-12-14(5-10)24-9-16(22)20-12/h3-6H,2,7-9H2,1H3,(H,20,22)
• InChIKey: FDKJOUUQCJPBOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 7-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 7-[(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.361661
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9449968
• LogD (pH = 7.4): 0.9450302
• Log P: 0.945077
• 摩尔折射率: 88.2575 cm^3
• 极化性: 32.398422 Å^3
• 极化表面积: 84.42 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: 1
• Log P: -0.57
• LOG S: -2.39
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 2