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

• ChemBase编号: 361098
• 分子式: C15H21N7O2S
• 平均质量: 363.43794
• 单一同位素质量: 363.14774395
• SMILES: c1(nc(sc1)NC)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2
• Canonical SMILES: CNc1scc(n1)C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C15H21N7O2S/c1-16-14-18-12(9-25-14)13(23)17-7-10-6-11-8-21(15(24)20(2)3)4-5-22(11)19-10/h6,9H,4-5,7-8H2,1-3H3,(H,16,18)(H,17,23)
• InChIKey: SXCWSRBPXLRWEI-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-(methylamino)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-(methylamino)-1,3-thiazole-4-carboxamide
• 别名: N,N-dimethyl-2-[({[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}amino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.509231
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4864232
• LogD (pH = 7.4): -0.48638812
• Log P: -0.48638764
• 摩尔折射率: 106.7229 cm^3
• 极化性: 34.971363 Å^3
• 极化表面积: 95.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.19
• LOG S: -2.14
• 极化表面积: 95.39 Å^2
• 可自由旋转的化学键: 4