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

• ChemBase编号: 688691
• 分子式: C19H20N4S
• 平均质量: 336.4539
• 单一同位素质量: 336.14086766
• SMILES: N1(c2nc3c(c(c2)C)ccc(c3)SC)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CSc1ccc2c(c1)nc(cc2C)N1Cc2c(C1)cnc(n2)CC
• InChI: InChI=1S/C19H20N4S/c1-4-18-20-9-13-10-23(11-17(13)21-18)19-7-12(2)15-6-5-14(24-3)8-16(15)22-19/h5-9H,4,10-11H2,1-3H3
• InChIKey: ZOKZHONQPUKXGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-methyl-7-(methylsulfanyl)quinoline
• IUPAC传统名: 2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-methyl-7-(methylsulfanyl)quinoline
• 别名: 2-(2-ethyl-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): 4.3035603
• LogD (pH = 7.4): 4.965349
• Log P: 4.98662
• 摩尔折射率: 101.0821 cm^3
• 极化性: 39.113186 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.11
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3