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

• ChemBase编号: 594094
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C1(C(=O)N2Cc3c(nc(nc3)C(C)(C)C)C2)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C21H25N3O2/c1-20(2,3)18-22-11-14-12-24(13-17(14)23-18)19(25)21(9-10-21)15-5-7-16(26-4)8-6-15/h5-8,11H,9-10,12-13H2,1-4H3
• InChIKey: WXLIKYRBQISIMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-6-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-tert-butyl-6-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-tert-butyl-6-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-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): 3.758163
• LogD (pH = 7.4): 3.7581985
• Log P: 3.758199
• 摩尔折射率: 100.3538 cm^3
• 极化性: 38.728054 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.48
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4