2-[methyl({4-methyl-5-[1-(9H-purin-6-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethan-1-ol

• ChemBase ID: 318575
• Molecular Formular: C17H25N9O
• Molecular Mass: 371.4401
• Monoisotopic Mass: 371.21820647
• SMILES: n1(c(nnc1C1CCN(c2c3c([nH]cn3)ncn2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)c1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C17H25N9O/c1-24(7-8-27)9-13-22-23-16(25(13)2)12-3-5-26(6-4-12)17-14-15(19-10-18-14)20-11-21-17/h10-12,27H,3-9H2,1-2H3,(H,18,19,20,21)
• InChIKey: SFUUBCPQHYWLPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl({4-methyl-5-[1-(9H-purin-6-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[methyl({4-methyl-5-[1-(9H-purin-6-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)amino]ethanol
• Synonyms: 2-[methyl({4-methyl-5-[1-(9H-purin-6-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.885565
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.7804706
• LogD (pH = 7.4): -0.81733346
• Log P: -0.73206043
• Molar Refractivity: 104.7941 cm^3
• Polarizability: 38.57443 Å^3
• Polar Surface Area: 111.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.67
• LOG S: -1.47
• Polar Surface Area: 111.88 Å^2
• Rotatable Bonds: 6