2,4-dimethyl-5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1,3-thiazole

• ChemBase编号: 824372
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC(C)C)C2)c(nc(s1)C)C
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1sc(nc1C)C)C
• InChI: InChI=1S/C16H20N4OS/c1-9(2)5-14-17-6-12-7-20(8-13(12)19-14)16(21)15-10(3)18-11(4)22-15/h6,9H,5,7-8H2,1-4H3
• InChIKey: AQSVYXMGQJTCKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1,3-thiazole
• IUPAC传统名: 2,4-dimethyl-5-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1,3-thiazole
• 别名: 6-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-2-isobutyl-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): 1.9895955
• LogD (pH = 7.4): 1.9897496
• Log P: 1.9897515
• 摩尔折射率: 86.6647 cm^3
• 极化性: 32.54498 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.08
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3