4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(5-methylfuran-2-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 478317
• 分子式: C19H16FN5O
• 平均质量: 349.3616432
• 单一同位素质量: 349.13388838
• SMILES: c1(cn(nc1)c1ccc(cc1)F)c1nc(ncc1)NCc1oc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)c1ccnc(n1)NCc1ccc(o1)C
• InChI: InChI=1S/C19H16FN5O/c1-13-2-7-17(26-13)11-22-19-21-9-8-18(24-19)14-10-23-25(12-14)16-5-3-15(20)4-6-16/h2-10,12H,11H2,1H3,(H,21,22,24)
• InChIKey: CVXQXSVNCPJCOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(5-methylfuran-2-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-[1-(4-fluorophenyl)pyrazol-4-yl]-N-[(5-methylfuran-2-yl)methyl]pyrimidin-2-amine
• 别名: 4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(5-methyl-2-furyl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.7179785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4451866
• LogD (pH = 7.4): 3.4471514
• Log P: 3.447177
• 摩尔折射率: 98.3576 cm^3
• 极化性: 37.421528 Å^3
• 极化表面积: 68.77 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: 4.19
• LOG S: -5.33
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 5