N-methyl-N-[(3-methylpyridin-4-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase ID: 715653
• Molecular Formular: C18H23N7
• Molecular Mass: 337.42212
• Monoisotopic Mass: 337.20149377
• SMILES: c12c(N3CCC(N(Cc4c(cncc4)C)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: CN(C1CCN(CC1)c1ncnc2c1nc[nH]2)Cc1ccncc1C
• InChI: InChI=1S/C18H23N7/c1-13-9-19-6-3-14(13)10-24(2)15-4-7-25(8-5-15)18-16-17(21-11-20-16)22-12-23-18/h3,6,9,11-12,15H,4-5,7-8,10H2,1-2H3,(H,20,21,22,23)
• InChIKey: WNBUHOAYSLIMQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC Traditional name: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine
• Synonyms: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9238615
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9377958
• LogD (pH = 7.4): -0.3119684
• Log P: 1.0638113
• Molar Refractivity: 99.2755 cm^3
• Polarizability: 37.484425 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -1.13
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 4