N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase编号: 642076
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)Nc2cc3c(OC(C3)C)cc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Nc1ccc2c(c1)CC(O2)C)C
• InChI: InChI=1S/C20H24N4O2/c1-12(2)6-19-21-9-15-10-24(11-17(15)23-19)20(25)22-16-4-5-18-14(8-16)7-13(3)26-18/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,22,25)
• InChIKey: LFJZEDKIVWNELB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• 别名: 2-isobutyl-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.919694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3514264
• LogD (pH = 7.4): 3.351493
• Log P: 3.3514938
• 摩尔折射率: 101.2929 cm^3
• 极化性: 37.93922 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 1.78
• LOG S: -3.29
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3