2-(2-methyl-1,3-thiazol-4-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethan-1-one

• ChemBase编号: 331571
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: N1(C(=O)Cc2nc(sc2)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Cc1csc(n1)C)C
• InChI: InChI=1S/C16H20N4OS/c1-10(2)4-15-17-6-12-7-20(8-14(12)19-15)16(21)5-13-9-22-11(3)18-13/h6,9-10H,4-5,7-8H2,1-3H3
• InChIKey: WUIGVKHHALRYEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethanone
• 别名: 2-isobutyl-6-[(2-methyl-1,3-thiazol-4-yl)acetyl]-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): 2.0775912
• LogD (pH = 7.4): 2.0790098
• Log P: 2.079028
• 摩尔折射率: 85.9685 cm^3
• 极化性: 32.817253 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: 0.89
• LOG S: -2.27
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4