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

• ChemBase编号: 764550
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: N1(C(=O)c2c(nccc2)SC)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CSc1ncccc1C(=O)N1Cc2c(C1)nc(nc2)CC(C)C
• InChI: InChI=1S/C17H20N4OS/c1-11(2)7-15-19-8-12-9-21(10-14(12)20-15)17(22)13-5-4-6-18-16(13)23-3/h4-6,8,11H,7,9-10H2,1-3H3
• InChIKey: NPHMYLMFHSDIJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-2-(methylsulfanyl)pyridine
• IUPAC传统名: 3-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-2-(methylsulfanyl)pyridine
• 别名: 2-isobutyl-6-{[2-(methylthio)pyridin-3-yl]carbonyl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8730984
• LogD (pH = 7.4): 2.8734376
• Log P: 2.873442
• 摩尔折射率: 93.5555 cm^3
• 极化性: 35.2127 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.43
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4