N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase编号: 725897
• 分子式: C17H15FN6
• 平均质量: 322.3396032
• 单一同位素质量: 322.13422273
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(c1c2c(ncn1)[nH]cc2)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(c1ncnc2c1cc[nH]2)C
• InChI: InChI=1S/C17H15FN6/c1-24(17-14-6-7-19-16(14)20-10-21-17)9-12-8-22-23-15(12)11-2-4-13(18)5-3-11/h2-8,10H,9H2,1H3,(H,22,23)(H,19,20,21)
• InChIKey: NWRVHZDSIHIJPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• 别名: N-{[5-(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: 11.583814
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4616438
• LogD (pH = 7.4): 2.7649848
• Log P: 2.9570465
• 摩尔折射率: 92.0336 cm^3
• 极化性: 34.888123 Å^3
• 极化表面积: 73.49 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: 2
• Log P: 3.17
• LOG S: -4.25
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 4