4-[1-(2-chlorophenyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-3-yl)pyrimidin-2-amine

• ChemBase编号: 755936
• 分子式: C19H21ClN6
• 平均质量: 368.86324
• 单一同位素质量: 368.15162238
• SMILES: n1(ncc(c1)c1nc(ncc1)NC1CN(CCC1)C)c1c(Cl)cccc1
• Canonical SMILES: CN1CCCC(C1)Nc1nccc(n1)c1cnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C19H21ClN6/c1-25-10-4-5-15(13-25)23-19-21-9-8-17(24-19)14-11-22-26(12-14)18-7-3-2-6-16(18)20/h2-3,6-9,11-12,15H,4-5,10,13H2,1H3,(H,21,23,24)
• InChIKey: FOJPSTJGCSUGGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-chlorophenyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-3-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[1-(2-chlorophenyl)pyrazol-4-yl]-N-(1-methylpiperidin-3-yl)pyrimidin-2-amine
• 别名: 4-[1-(2-chlorophenyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-3-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.564565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6620857
• LogD (pH = 7.4): 2.4319446
• Log P: 3.4084475
• 摩尔折射率: 106.0231 cm^3
• 极化性: 41.446083 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 4.44
• LOG S: -4.67
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4