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

• ChemBase编号: 632978
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(C(=O)Nc2ccc(cc2)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: Cc1ccc(cc1)NC(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C18H22N4O/c1-12-5-7-14(8-6-12)20-17(23)22-10-13-9-19-16(18(2,3)4)21-15(13)11-22/h5-9H,10-11H2,1-4H3,(H,20,23)
• InChIKey: YLPUJQZXSNJLHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-N-(4-methylphenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC传统名: 2-tert-butyl-N-(4-methylphenyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• 别名: 2-tert-butyl-N-(4-methylphenyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.715377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0033727
• LogD (pH = 7.4): 4.0034084
• Log P: 4.003409
• 摩尔折射率: 92.0684 cm^3
• 极化性: 34.30489 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.93
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2