5-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2,4-dimethyl-1,3-thiazole

• ChemBase编号: 429267
• 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)C(C)(C)C)C2)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C16H20N4OS/c1-9-13(22-10(2)18-9)14(21)20-7-11-6-17-15(16(3,4)5)19-12(11)8-20/h6H,7-8H2,1-5H3
• InChIKey: AOGQGRICWNFUDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2,4-dimethyl-1,3-thiazole
• IUPAC传统名: 5-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2,4-dimethyl-1,3-thiazole
• 别名: 2-tert-butyl-6-[(2,4-dimethyl-1,3-thiazol-5-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): 2.3880327
• LogD (pH = 7.4): 2.3881557
• Log P: 2.3881571
• 摩尔折射率: 86.5906 cm^3
• 极化性: 32.544327 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.13
• LOG S: -2.93
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2