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

• ChemBase编号: 473707
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: c1(c(nc(s1)C)C)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1sc(nc1C)C)N(C)C
• InChI: InChI=1S/C16H22N6O2S/c1-10-14(25-11(2)18-10)15(23)17-8-12-7-13-9-21(16(24)20(3)4)5-6-22(13)19-12/h7H,5-6,8-9H2,1-4H3,(H,17,23)
• InChIKey: FDEBVQOOGGBCNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: 2-({[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]amino}methyl)-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.761136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6425125
• LogD (pH = 7.4): -0.64239347
• Log P: -0.6423918
• 摩尔折射率: 106.2441 cm^3
• 极化性: 35.488148 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.98
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3