N-(1-methyl-1H-pyrazol-5-yl)-2-[4-(9H-purin-6-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 589938
• Molecular Formular: C14H13N9O
• Molecular Mass: 323.31272
• Monoisotopic Mass: 323.12430608
• SMILES: c1(c2c3c([nH]cn3)ncn2)cn(nc1)CC(=O)Nc1n(ncc1)C
• Canonical SMILES: O=C(Nc1ccnn1C)Cn1ncc(c1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C14H13N9O/c1-22-10(2-3-19-22)21-11(24)6-23-5-9(4-20-23)12-13-14(17-7-15-12)18-8-16-13/h2-5,7-8H,6H2,1H3,(H,21,24)(H,15,16,17,18)
• InChIKey: NMDWBBRTIQMOQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-1H-pyrazol-5-yl)-2-[4-(9H-purin-6-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-(2-methylpyrazol-3-yl)-2-[4-(9H-purin-6-yl)pyrazol-1-yl]acetamide
• Synonyms: N-(1-methyl-1H-pyrazol-5-yl)-2-[4-(9H-purin-6-yl)-1H-pyrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.179833
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.41027722
• LogD (pH = 7.4): -0.40689796
• Log P: -0.40617228
• Molar Refractivity: 107.7716 cm^3
• Polarizability: 33.04056 Å^3
• Polar Surface Area: 119.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.33
• LOG S: -2.59
• Polar Surface Area: 119.2 Å^2
• Rotatable Bonds: 4