2-tert-butyl-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 726707
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: C1(C(=O)N2Cc3c(nc(nc3)C(C)(C)C)C2)(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C21H25N3O/c1-14-5-7-16(8-6-14)21(9-10-21)19(25)24-12-15-11-22-18(20(2,3)4)23-17(15)13-24/h5-8,11H,9-10,12-13H2,1-4H3
• InChIKey: ASPVALOXEYQWQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-tert-butyl-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-tert-butyl-6-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.454054
• LogD (pH = 7.4): 4.4540896
• Log P: 4.45409
• 摩尔折射率: 98.9318 cm^3
• 极化性: 37.97916 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.82
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3