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

• ChemBase编号: 686681
• 分子式: C17H16N6
• 平均质量: 304.34914
• 单一同位素质量: 304.14364454
• SMILES: c12c(N(Cc3cc(n4nccc4)ccc3)C)ncnc1[nH]cc2
• Canonical SMILES: CN(c1ncnc2c1cc[nH]2)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H16N6/c1-22(17-15-6-8-18-16(15)19-12-20-17)11-13-4-2-5-14(10-13)23-9-3-7-21-23/h2-10,12H,11H2,1H3,(H,18,19,20)
• InChIKey: YVHLJVLOFMMWDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.562153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5328671
• LogD (pH = 7.4): 2.8364346
• Log P: 3.0287526
• 摩尔折射率: 91.4778 cm^3
• 极化性: 34.58546 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: 2.93
• LOG S: -3.92
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4