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

• ChemBase ID: 686681
• Molecular Formular: C17H16N6
• Molecular Mass: 304.34914
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• Synonyms: N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.562153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5328671
• LogD (pH = 7.4): 2.8364346
• Log P: 3.0287526
• Molar Refractivity: 91.4778 cm^3
• Polarizability: 34.58546 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -3.92
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4