2-(2-methylpropyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase编号: 753907
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: N1(C(=O)Nc2cc(c3nc(ncc3)C)ccc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Nc1cccc(c1)c1ccnc(n1)C)C
• InChI: InChI=1S/C22H24N6O/c1-14(2)9-21-24-11-17-12-28(13-20(17)27-21)22(29)26-18-6-4-5-16(10-18)19-7-8-23-15(3)25-19/h4-8,10-11,14H,9,12-13H2,1-3H3,(H,26,29)
• InChIKey: FNVGHLBBHYPWDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.129478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7340438
• LogD (pH = 7.4): 3.735711
• Log P: 3.7357333
• 摩尔折射率: 113.1542 cm^3
• 极化性: 43.4696 Å^3
• 极化表面积: 83.9 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: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.95
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 4