1-{2-methyl-5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl}-1H-pyrrole

• ChemBase编号: 572481
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1(C(=O)c2cc(n3cccc3)c(cc2)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1ccc(c(c1)n1cccc1)C)C
• InChI: InChI=1S/C22H24N4O/c1-15(2)10-21-23-12-18-13-26(14-19(18)24-21)22(27)17-7-6-16(3)20(11-17)25-8-4-5-9-25/h4-9,11-12,15H,10,13-14H2,1-3H3
• InChIKey: RZLKTHRJDFECTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl}-1H-pyrrole
• IUPAC传统名: 1-{2-methyl-5-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl}pyrrole
• 别名: 2-isobutyl-6-[4-methyl-3-(1H-pyrrol-1-yl)benzoyl]-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): 4.234052
• LogD (pH = 7.4): 4.2341185
• Log P: 4.2341194
• 摩尔折射率: 117.4336 cm^3
• 极化性: 40.95421 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.78
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4