2-({6-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 402021
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c12c(n[nH]c1CCN(C2)c1cc(ncn1)NCCO)c1cc(OC)ccc1
• Canonical SMILES: OCCNc1ncnc(c1)N1CCc2c(C1)c(n[nH]2)c1cccc(c1)OC
• InChI: InChI=1S/C19H22N6O2/c1-27-14-4-2-3-13(9-14)19-15-11-25(7-5-16(15)23-24-19)18-10-17(20-6-8-26)21-12-22-18/h2-4,9-10,12,26H,5-8,11H2,1H3,(H,23,24)(H,20,21,22)
• InChIKey: JAPXUKWPUWENKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({6-[3-(3-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-({6-[3-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 14.318723
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.37740335
• LogD (pH = 7.4): 1.6220486
• Log P: 1.7646202
• 摩尔折射率: 107.0889 cm^3
• 极化性: 39.69099 Å^3
• 极化表面积: 99.19 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: 5
• 质子供体: 3
• Log P: 2.46
• LOG S: -3.97
• 极化表面积: 99.19 Å^2
• 可自由旋转的化学键: 6