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

• ChemBase编号: 418789
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)c2c(ccc(c2)C)OC)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: COc1ccc(cc1C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C19H23N3O2/c1-12-6-7-16(24-5)14(8-12)17(23)22-10-13-9-20-18(19(2,3)4)21-15(13)11-22/h6-9H,10-11H2,1-5H3
• InChIKey: ROGDGQGCHMOCIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-6-(2-methoxy-5-methylbenzoyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-tert-butyl-6-(2-methoxy-5-methylbenzoyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-tert-butyl-6-(2-methoxy-5-methylbenzoyl)-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): 3.5253408
• LogD (pH = 7.4): 3.5253763
• Log P: 3.5253766
• 摩尔折射率: 94.0703 cm^3
• 极化性: 35.483818 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: 1.52
• LOG S: -2.87
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3