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

• ChemBase编号: 644836
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: c12c(n[nH]c1CCN(c1nc(N3CC(O)CCC3)ccn1)C2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)c1nccc(n1)N1CCCC(C1)O
• InChI: InChI=1S/C22H26N6O2/c1-30-17-6-2-4-15(12-17)21-18-14-28(11-8-19(18)25-26-21)22-23-9-7-20(24-22)27-10-3-5-16(29)13-27/h2,4,6-7,9,12,16,29H,3,5,8,10-11,13-14H2,1H3,(H,25,26)
• InChIKey: JMRLTHRVVUJBSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.229291
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.8252194
• LogD (pH = 7.4): 2.84637
• Log P: 2.949779
• 摩尔折射率: 118.1674 cm^3
• 极化性: 44.490242 Å^3
• 极化表面积: 90.4 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: 2
• Log P: 3.29
• LOG S: -4.97
• 极化表面积: 90.4 Å^2
• 可自由旋转的化学键: 4