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

• ChemBase ID: 313604
• Molecular Formular: C13H17N7
• Molecular Mass: 271.32098
• Monoisotopic Mass: 271.15454358
• SMILES: c1(n(cnn1)C(C)C)CN(c1c2c(ncn1)[nH]cc2)C
• Canonical SMILES: CN(c1ncnc2c1cc[nH]2)Cc1nncn1C(C)C
• InChI: InChI=1S/C13H17N7/c1-9(2)20-8-17-18-11(20)6-19(3)13-10-4-5-14-12(10)15-7-16-13/h4-5,7-9H,6H2,1-3H3,(H,14,15,16)
• InChIKey: ICYTZIHKSDEAHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.560561
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.54895693
• LogD (pH = 7.4): 0.74865234
• Log P: 0.93423784
• Molar Refractivity: 79.6782 cm^3
• Polarizability: 28.878958 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -1.94
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 4