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

• ChemBase编号: 459558
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: c12nc(=O)cc(n1ccs2)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1cc(=O)nc2n1ccs2)C
• InChI: InChI=1S/C18H22N6O2S/c1-12(2)10-22-3-4-24-14(11-22)7-13(21-24)9-19-17(26)15-8-16(25)20-18-23(15)5-6-27-18/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,26)
• InChIKey: YZRAMJJFMWKSNU-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}-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.969176
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7108704
• LogD (pH = 7.4): 0.057424236
• Log P: 0.7968516
• 摩尔折射率: 117.2267 cm^3
• 极化性: 39.80014 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: -0.11
• LOG S: -3.23
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 5