N,1,6-trimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 330757
• Molecular Formular: C16H17N9
• Molecular Mass: 335.36648
• Monoisotopic Mass: 335.16069159
• SMILES: c12c(nc(nc1N(Cc1cc(c3nnn[nH]3)ccc1)C)C)n(nc2)C
• Canonical SMILES: Cc1nc(N(Cc2cccc(c2)c2nnn[nH]2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H17N9/c1-10-18-15(13-8-17-25(3)16(13)19-10)24(2)9-11-5-4-6-12(7-11)14-20-22-23-21-14/h4-8H,9H2,1-3H3,(H,20,21,22,23)
• InChIKey: QQXCZIOVRRZNQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1,6-trimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N,1,6-trimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N,1,6-trimethyl-N-[3-(1H-tetrazol-5-yl)benzyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Log P: 1.1696396
• Molar Refractivity: 119.2473 cm^3
• Polarizability: 35.465897 Å^3
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.2316427
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.0381739
• LogD (pH = 7.4): 0.7188633

供应商提供(Chembridge)

• Log P: 1.15
• LOG S: -2.63
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1