2-(2-amino-4-methyl-1,3-thiazol-5-yl)-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one

• ChemBase编号: 587665
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: c1(nn2c(c1)CN(C(=O)Cc1sc(nc1C)N)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)N1CCCC1)Cc1sc(nc1C)N
• InChI: InChI=1S/C17H22N6O2S/c1-11-14(26-17(18)19-11)9-15(24)22-6-7-23-12(10-22)8-13(20-23)16(25)21-4-2-3-5-21/h8H,2-7,9-10H2,1H3,(H2,18,19)
• InChIKey: MUWLRQJJKZQKDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4-methyl-1,3-thiazol-5-yl)-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4-methyl-1,3-thiazol-5-yl)-1-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
• 别名: 4-methyl-5-{2-oxo-2-[2-(pyrrolidin-1-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]ethyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.838005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.03720608
• LogD (pH = 7.4): 0.019010533
• Log P: 0.019779617
• 摩尔折射率: 110.2042 cm^3
• 极化性: 36.67117 Å^3
• 极化表面积: 97.35 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: 0.46
• LOG S: -2.33
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 3