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

• ChemBase编号: 542316
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1c(N2Cc3n(nc(c3)CN(C)C)CC2)nccc1N1CC(O)CCC1
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)c1nccc(n1)N1CCCC(C1)O)C
• InChI: InChI=1S/C18H27N7O/c1-22(2)11-14-10-15-12-24(8-9-25(15)21-14)18-19-6-5-17(20-18)23-7-3-4-16(26)13-23/h5-6,10,16,26H,3-4,7-9,11-13H2,1-2H3
• InChIKey: MSZDXGRFFHVACF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-[(dimethylamino)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}pyrimidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(2-{2-[(dimethylamino)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}pyrimidin-4-yl)piperidin-3-ol
• 别名: 1-{2-[2-[(dimethylamino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-4-pyrimidinyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869825
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5455333
• LogD (pH = 7.4): 0.93886924
• Log P: 1.2382072
• 摩尔折射率: 114.7875 cm^3
• 极化性: 38.089714 Å^3
• 极化表面积: 73.55 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: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -2.27
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 4