N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-methylpyrimidin-2-amine

• ChemBase编号: 560261
• 分子式: C20H20FN7
• 平均质量: 377.4181032
• 单一同位素质量: 377.1764219
• SMILES: n1(ncc(c1)c1nc(N(Cc2c(nn(c2)C)C)C)ncc1)c1c(F)cccc1
• Canonical SMILES: Cn1nc(c(c1)CN(c1nccc(n1)c1cnn(c1)c1ccccc1F)C)C
• InChI: InChI=1S/C20H20FN7/c1-14-16(12-27(3)25-14)11-26(2)20-22-9-8-18(24-20)15-10-23-28(13-15)19-7-5-4-6-17(19)21/h4-10,12-13H,11H2,1-3H3
• InChIKey: GKBWWCBJEVJCGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-methylpyrimidin-2-amine
• IUPAC传统名: N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-methylpyrimidin-2-amine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3797095
• LogD (pH = 7.4): 3.3818376
• Log P: 3.3818648
• 摩尔折射率: 118.5467 cm^3
• 极化性: 40.97087 Å^3
• 极化表面积: 64.66 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: 0
• Log P: 3.26
• LOG S: -4.74
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5