[2-(4,6-dimethylpyrimidin-2-yl)ethyl]({[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 580355
• 分子式: C23H24FN5O
• 平均质量: 405.4679632
• 单一同位素质量: 405.19648863
• SMILES: n1c(c(cn1c1cc(F)ccc1)CNCCc1nc(cc(n1)C)C)c1oc(cc1)C
• Canonical SMILES: Fc1cccc(c1)n1cc(c(n1)c1ccc(o1)C)CNCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C23H24FN5O/c1-15-11-16(2)27-22(26-15)9-10-25-13-18-14-29(20-6-4-5-19(24)12-20)28-23(18)21-8-7-17(3)30-21/h4-8,11-12,14,25H,9-10,13H2,1-3H3
• InChIKey: RUZPCPDONSMILD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4,6-dimethylpyrimidin-2-yl)ethyl]({[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [2-(4,6-dimethylpyrimidin-2-yl)ethyl]({[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl})amine
• 别名: 2-(4,6-dimethyl-2-pyrimidinyl)-N-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5631288
• LogD (pH = 7.4): 1.9975173
• Log P: 3.7526693
• 摩尔折射率: 114.8589 cm^3
• 极化性: 44.95192 Å^3
• 极化表面积: 68.77 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: 6
• 质子供体: 1
• Log P: 4.23
• LOG S: -7.03
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 7