4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-{imidazo[1,2-a]pyridin-3-ylmethyl}pyrimidin-2-amine

• ChemBase编号: 682875
• 分子式: C21H16FN7
• 平均质量: 385.3970432
• 单一同位素质量: 385.14512177
• SMILES: c1(cn(nc1)c1ccc(cc1)F)c1nc(ncc1)NCc1n2c(nc1)cccc2
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)c1ccnc(n1)NCc1cnc2n1cccc2
• InChI: InChI=1S/C21H16FN7/c22-16-4-6-17(7-5-16)29-14-15(11-26-29)19-8-9-23-21(27-19)25-13-18-12-24-20-3-1-2-10-28(18)20/h1-12,14H,13H2,(H,23,25,27)
• InChIKey: ZLAKUYGZXLWZGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-{imidazo[1,2-a]pyridin-3-ylmethyl}pyrimidin-2-amine
• IUPAC传统名: 4-[1-(4-fluorophenyl)pyrazol-4-yl]-N-{imidazo[1,2-a]pyridin-3-ylmethyl}pyrimidin-2-amine
• 别名: 4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.9503765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2515593
• LogD (pH = 7.4): 2.8679073
• Log P: 2.8936737
• 摩尔折射率: 110.5729 cm^3
• 极化性: 41.750565 Å^3
• 极化表面积: 72.93 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: 3.58
• LOG S: -5.07
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 5