N-methyl-1-(9H-purin-6-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-amine

• ChemBase ID: 391284
• Molecular Formular: C19H26N8
• Molecular Mass: 366.46334
• Monoisotopic Mass: 366.22804287
• SMILES: c12c(N3CCC(N(Cc4n[nH]c5c4CCCC5)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: CN(C1CCN(CC1)c1ncnc2c1nc[nH]2)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H26N8/c1-26(10-16-14-4-2-3-5-15(14)24-25-16)13-6-8-27(9-7-13)19-17-18(21-11-20-17)22-12-23-19/h11-13H,2-10H2,1H3,(H,24,25)(H,20,21,22,23)
• InChIKey: LIHRKGQPMXSAFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-(9H-purin-6-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-amine
• IUPAC Traditional name: N-methyl-1-(9H-purin-6-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-amine
• Synonyms: N-methyl-1-(9H-purin-6-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.846793
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.81819385
• LogD (pH = 7.4): 1.0528476
• Log P: 1.6632292
• Molar Refractivity: 107.0701 cm^3
• Polarizability: 39.90911 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.9
• LOG S: -3.34
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4