4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-[1-(pyridin-4-yl)propyl]pyrimidin-2-amine

• ChemBase编号: 597999
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: n1(ncc(c1)c1nc(NC(c2ccncc2)CC)ncc1)c1c(OC)cccc1
• Canonical SMILES: CCC(c1ccncc1)Nc1nccc(n1)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C22H22N6O/c1-3-18(16-8-11-23-12-9-16)26-22-24-13-10-19(27-22)17-14-25-28(15-17)20-6-4-5-7-21(20)29-2/h4-15,18H,3H2,1-2H3,(H,24,26,27)
• InChIKey: XPLVTMDXOVIZDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-[1-(pyridin-4-yl)propyl]pyrimidin-2-amine
• IUPAC传统名: 4-[1-(2-methoxyphenyl)pyrazol-4-yl]-N-[1-(pyridin-4-yl)propyl]pyrimidin-2-amine
• 别名: 4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-[1-(4-pyridinyl)propyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.045632
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4982798
• LogD (pH = 7.4): 3.6068006
• Log P: 3.6084206
• 摩尔折射率: 113.8497 cm^3
• 极化性: 44.47964 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.76
• LOG S: -3.92
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 7