4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-(pyridin-4-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 843225
• 分子式: C19H15FN6
• 平均质量: 346.3610032
• 单一同位素质量: 346.13422273
• SMILES: n1(ncc(c1)c1nc(ncc1)NCc1ccncc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc(c1)c1ccnc(n1)NCc1ccncc1
• InChI: InChI=1S/C19H15FN6/c20-16-3-1-2-4-18(16)26-13-15(12-24-26)17-7-10-22-19(25-17)23-11-14-5-8-21-9-6-14/h1-10,12-13H,11H2,(H,22,23,25)
• InChIKey: JNBSYGMGTSHVEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.520662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8579302
• LogD (pH = 7.4): 2.968049
• Log P: 2.9696965
• 摩尔折射率: 98.6601 cm^3
• 极化性: 37.903423 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.01
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5