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

• ChemBase编号: 471384
• 分子式: C18H19F2N5
• 平均质量: 343.3737664
• 单一同位素质量: 343.16085207
• SMILES: c1(c2c(cc(cc2)F)F)c(c[nH]n1)CNCCc1nc(cc(n1)C)C
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1CNCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C18H19F2N5/c1-11-7-12(2)24-17(23-11)5-6-21-9-13-10-22-25-18(13)15-4-3-14(19)8-16(15)20/h3-4,7-8,10,21H,5-6,9H2,1-2H3,(H,22,25)
• InChIKey: NNYLFBUZBROLCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.182616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.20846659
• LogD (pH = 7.4): 1.1882476
• Log P: 3.0003562
• 摩尔折射率: 92.8604 cm^3
• 极化性: 35.7048 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -4.4
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6