4-{3-[1-(3-fluoropropyl)-1H-pyrazol-3-yl]phenyl}-N,N,5,6-tetramethylpyrimidin-2-amine

• ChemBase编号: 439457
• 分子式: C20H24FN5
• 平均质量: 353.4364632
• 单一同位素质量: 353.20157401
• SMILES: c1(nc(c(c(n1)C)C)c1cc(c2nn(cc2)CCCF)ccc1)N(C)C
• Canonical SMILES: FCCCn1ccc(n1)c1cccc(c1)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C20H24FN5/c1-14-15(2)22-20(25(3)4)23-19(14)17-8-5-7-16(13-17)18-9-12-26(24-18)11-6-10-21/h5,7-9,12-13H,6,10-11H2,1-4H3
• InChIKey: ROBCWEUFMSDRSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[1-(3-fluoropropyl)-1H-pyrazol-3-yl]phenyl}-N,N,5,6-tetramethylpyrimidin-2-amine
• IUPAC传统名: 4-{3-[1-(3-fluoropropyl)pyrazol-3-yl]phenyl}-N,N,5,6-tetramethylpyrimidin-2-amine
• 别名: 4-{3-[1-(3-fluoropropyl)-1H-pyrazol-3-yl]phenyl}-N,N,5,6-tetramethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2116427
• LogD (pH = 7.4): 4.235998
• Log P: 4.2363176
• 摩尔折射率: 114.627 cm^3
• 极化性: 40.732216 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 4.03
• LOG S: -5.22
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5