N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase编号: 465258
• 分子式: C17H15FN6
• 平均质量: 322.3396032
• 单一同位素质量: 322.13422273
• SMILES: c12c(N(Cc3cn(nc3)c3ccc(cc3)F)C)ncnc1[nH]cc2
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(c1ncnc2c1cc[nH]2)C
• InChI: InChI=1S/C17H15FN6/c1-23(17-15-6-7-19-16(15)20-11-21-17)9-12-8-22-24(10-12)14-4-2-13(18)3-5-14/h2-8,10-11H,9H2,1H3,(H,19,20,21)
• InChIKey: FPBOICUVMKRUSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.562117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6760296
• LogD (pH = 7.4): 2.979371
• Log P: 3.1714544
• 摩尔折射率: 91.6942 cm^3
• 极化性: 34.21944 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.1
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4