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

• ChemBase ID: 331839
• Molecular Formular: C19H29N7O2
• Molecular Mass: 387.47926
• Monoisotopic Mass: 387.2382732
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nc(nc(c2)C)C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1cc(C)nc(n1)C)C
• InChI: InChI=1S/C19H29N7O2/c1-13-11-16(21-14(2)20-13)19(28)26-7-5-15(6-8-26)18-23-22-17(25(18)4)12-24(3)9-10-27/h11,15,27H,5-10,12H2,1-4H3
• InChIKey: WKSPTXMAPAGLCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593013
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.6530074
• LogD (pH = 7.4): -0.8123213
• Log P: -0.77813923
• Molar Refractivity: 108.9046 cm^3
• Polarizability: 40.231384 Å^3
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.43
• LOG S: -2.97
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 6