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

• ChemBase编号: 339014
• 分子式: C21H24N4S
• 平均质量: 364.50706
• 单一同位素质量: 364.17216779
• SMILES: N1(c2nc3c(c(c2)C)ccc(c3)SC)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CSc1ccc2c(c1)nc(cc2C)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C21H24N4S/c1-13(2)7-20-22-10-15-11-25(12-19(15)23-20)21-8-14(3)17-6-5-16(26-4)9-18(17)24-21/h5-6,8-10,13H,7,11-12H2,1-4H3
• InChIKey: WIQQAIRKXRNEPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.0317426
• LogD (pH = 7.4): 5.6935196
• Log P: 5.71479
• 摩尔折射率: 110.2317 cm^3
• 极化性: 42.80507 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.07
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4