7-chloro-4-methyl-2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]quinoline

• ChemBase编号: 759280
• 分子式: C20H21ClN4
• 平均质量: 352.86054
• 单一同位素质量: 352.14547437
• SMILES: N1(c2nc3c(c(c2)C)ccc(c3)Cl)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1cc(C)c2c(n1)cc(cc2)Cl)C
• InChI: InChI=1S/C20H21ClN4/c1-12(2)6-19-22-9-14-10-25(11-18(14)23-19)20-7-13(3)16-5-4-15(21)8-17(16)24-20/h4-5,7-9,12H,6,10-11H2,1-3H3
• InChIKey: OULFJSFSHLYBDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.2574463
• LogD (pH = 7.4): 5.6141763
• Log P: 5.6213923
• 摩尔折射率: 102.2776 cm^3
• 极化性: 39.75192 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.21
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3