N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N,2,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 407455
• Molecular Formular: C15H21N7O
• Molecular Mass: 315.37354
• Monoisotopic Mass: 315.18075833
• SMILES: n12c(nc(cc1N(Cc1n(cnn1)CCOC)C)C)cc(n2)C
• Canonical SMILES: COCCn1cnnc1CN(c1cc(C)nc2n1nc(c2)C)C
• InChI: InChI=1S/C15H21N7O/c1-11-8-15(22-13(17-11)7-12(2)19-22)20(3)9-14-18-16-10-21(14)5-6-23-4/h7-8,10H,5-6,9H2,1-4H3
• InChIKey: IQKRUGMETACYIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N,2,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-N,2,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N,2,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.007974198
• LogD (pH = 7.4): 0.008460073
• Log P: 0.00846627
• Molar Refractivity: 99.6893 cm^3
• Polarizability: 32.43042 Å^3
• Polar Surface Area: 73.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.73
• LOG S: -2.12
• Polar Surface Area: 73.37 Å^2
• Rotatable Bonds: 6