5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]isoquinoline

• ChemBase编号: 757269
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: N1(C(=O)c2c3c(cncc3)ccc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1cccc2c1ccnc2)C
• InChI: InChI=1S/C20H20N4O/c1-13(2)8-19-22-10-15-11-24(12-18(15)23-19)20(25)17-5-3-4-14-9-21-7-6-16(14)17/h3-7,9-10,13H,8,11-12H2,1-2H3
• InChIKey: GOTCDTYMPSSUDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5751534
• LogD (pH = 7.4): 2.5901556
• Log P: 2.590351
• 摩尔折射率: 96.9333 cm^3
• 极化性: 37.82477 Å^3
• 极化表面积: 58.98 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: 0
• Log P: 0.7
• LOG S: -2.22
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3