N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase编号: 686992
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: n12c(=O)c(cnc1scc2)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1cnc2n(c1=O)ccs2)C
• InChI: InChI=1S/C18H22N6O2S/c1-12(2)10-22-3-4-24-14(11-22)7-13(21-24)8-19-16(25)15-9-20-18-23(17(15)26)5-6-27-18/h5-7,9,12H,3-4,8,10-11H2,1-2H3,(H,19,25)
• InChIKey: AJMTVOUZZINRAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.931105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4485502
• LogD (pH = 7.4): 0.3197427
• Log P: 1.0591716
• 摩尔折射率: 115.7977 cm^3
• 极化性: 39.799755 Å^3
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.52
• LOG S: -2.03
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 5