5-methanesulfonyl-2-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-4-(piperidin-3-yl)pyrimidine

• ChemBase编号: 357046
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: c1(S(=O)(=O)C)c(nc(N2Cc3n(nc(c3)C)CC2)nc1)C1CNCCC1
• Canonical SMILES: Cc1nn2c(c1)CN(CC2)c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C17H24N6O2S/c1-12-8-14-11-22(6-7-23(14)21-12)17-19-10-15(26(2,24)25)16(20-17)13-4-3-5-18-9-13/h8,10,13,18H,3-7,9,11H2,1-2H3
• InChIKey: MANOJKZYHOOAJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-4-(piperidin-3-yl)pyrimidine
• IUPAC传统名: 5-methanesulfonyl-2-{2-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-4-(piperidin-3-yl)pyrimidine
• 别名: 2-methyl-5-[5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 19.603691
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.0349262
• LogD (pH = 7.4): -1.7778807
• Log P: 0.09990892
• 摩尔折射率: 111.9856 cm^3
• 极化性: 38.513454 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: 0.18
• LOG S: -2.4
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 3