N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase编号: 463210
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c12c(=O)n(c(nc1CN(C(=O)Nc1cc(c3nc(no3)CC)ccc1)C2)C)C
• Canonical SMILES: CCc1noc(n1)c1cccc(c1)NC(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C19H20N6O3/c1-4-16-22-17(28-23-16)12-6-5-7-13(8-12)21-19(27)25-9-14-15(10-25)20-11(2)24(3)18(14)26/h5-8H,4,9-10H2,1-3H3,(H,21,27)
• InChIKey: JYKTYOVEYJDCSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• 别名: N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dimethyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.008742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.797091
• LogD (pH = 7.4): 1.7970921
• Log P: 1.7970932
• 摩尔折射率: 115.5785 cm^3
• 极化性: 38.51077 Å^3
• 极化表面积: 103.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.3
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 3