6-(3-methoxy-2-methylbenzoyl)-2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 425034
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: N1(C(=O)c2c(c(OC)ccc2)C)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: COc1cccc(c1C)C(=O)N1Cc2c(C1)nc(nc2)c1ccccc1
• InChI: InChI=1S/C21H19N3O2/c1-14-17(9-6-10-19(14)26-2)21(25)24-12-16-11-22-20(23-18(16)13-24)15-7-4-3-5-8-15/h3-11H,12-13H2,1-2H3
• InChIKey: GEXIPYICAHARTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-methoxy-2-methylbenzoyl)-2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 6-(3-methoxy-2-methylbenzoyl)-2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 6-(3-methoxy-2-methylbenzoyl)-2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5931532
• LogD (pH = 7.4): 3.5931704
• Log P: 3.5931706
• 摩尔折射率: 111.1546 cm^3
• 极化性: 38.473965 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.24
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3