2-{3-[1-(1,4-dioxan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}-5-fluoro-N,N-dimethylpyrimidin-4-amine

• ChemBase编号: 626404
• 分子式: C20H22FN5O2
• 平均质量: 383.4193832
• 单一同位素质量: 383.17575319
• SMILES: n1c(c(cnc1c1cc(c2nn(cc2)CC2OCCOC2)ccc1)F)N(C)C
• Canonical SMILES: CN(c1nc(ncc1F)c1cccc(c1)c1ccn(n1)CC1OCCOC1)C
• InChI: InChI=1S/C20H22FN5O2/c1-25(2)20-17(21)11-22-19(23-20)15-5-3-4-14(10-15)18-6-7-26(24-18)12-16-13-27-8-9-28-16/h3-7,10-11,16H,8-9,12-13H2,1-2H3
• InChIKey: ABVZXNOVSVFJLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(1,4-dioxan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}-5-fluoro-N,N-dimethylpyrimidin-4-amine
• IUPAC传统名: 2-{3-[1-(1,4-dioxan-2-ylmethyl)pyrazol-3-yl]phenyl}-5-fluoro-N,N-dimethylpyrimidin-4-amine
• 别名: 2-{3-[1-(1,4-dioxan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}-5-fluoro-N,N-dimethyl-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4016242
• LogD (pH = 7.4): 3.4095576
• Log P: 3.4096596
• 摩尔折射率: 126.5477 cm^3
• 极化性: 40.82541 Å^3
• 极化表面积: 65.3 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: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.13
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 5