N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(methylamino)-1,3-thiazole-4-carboxamide

• ChemBase编号: 640086
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c1(nc(sc1)NC)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: CNc1scc(n1)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C18H26N6OS/c1-19-18-21-16(12-26-18)17(25)20-10-13-9-15-11-23(7-8-24(15)22-13)14-5-3-2-4-6-14/h9,12,14H,2-8,10-11H2,1H3,(H,19,21)(H,20,25)
• InChIKey: NYKHKXGLVZWGRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.509292
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2215589
• LogD (pH = 7.4): 1.4874206
• Log P: 1.9721819
• 摩尔折射率: 114.9958 cm^3
• 极化性: 38.76236 Å^3
• 极化表面积: 75.08 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: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.69
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5