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

• ChemBase编号: 467476
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)C(C)(C)C)C2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1Cc2c(C1)nc(nc2)C(C)(C)C
• InChI: InChI=1S/C14H17N5OS/c1-8-11(21-18-17-8)12(20)19-6-9-5-15-13(14(2,3)4)16-10(9)7-19/h5H,6-7H2,1-4H3
• InChIKey: QJMNAMANSJFNTB-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}-4-methyl-1,2,3-thiadiazole
• IUPAC传统名: 5-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-4-methyl-1,2,3-thiadiazole
• 别名: 2-tert-butyl-6-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9161588
• LogD (pH = 7.4): 1.9161942
• Log P: 1.9161947
• 摩尔折射率: 81.2395 cm^3
• 极化性: 29.979664 Å^3
• 极化表面积: 71.87 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: 5
• 质子供体: 0
• Log P: -0.19
• LOG S: -2.56
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 2