3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 550874
• 分子式: C17H19N7OS
• 平均质量: 369.44406
• 单一同位素质量: 369.13717926
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCc1nc(sc1)c1ncccn1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C17H19N7OS/c25-15(3-2-12-8-14-10-18-6-7-24(14)23-12)21-9-13-11-26-17(22-13)16-19-4-1-5-20-16/h1,4-5,8,11,18H,2-3,6-7,9-10H2,(H,21,25)
• InChIKey: BWZNBOZWZWWPDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• 别名: N-{[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]methyl}-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.7282295
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8504548
• LogD (pH = 7.4): -0.1685536
• Log P: 0.27006975
• 摩尔折射率: 129.6612 cm^3
• 极化性: 37.20899 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.2
• LOG S: -2.18
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6