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

• ChemBase ID: 593458
• Molecular Formular: C18H29N7O
• Molecular Mass: 359.46916
• Monoisotopic Mass: 359.24335858
• SMILES: n1(c(nnc1C1CCN(Cc2c(nccc2)N)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)Cc1cccnc1N)C
• InChI: InChI=1S/C18H29N7O/c1-23(10-11-26)13-16-21-22-18(24(16)2)14-5-8-25(9-6-14)12-15-4-3-7-20-17(15)19/h3-4,7,14,26H,5-6,8-13H2,1-2H3,(H2,19,20)
• InChIKey: SQIKTAFJTXIHOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-{1-[(2-aminopyridin-3-yl)methyl]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-aminopyridin-3-yl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl](methyl)amino}ethanol
• Synonyms: 2-[[(5-{1-[(2-aminopyridin-3-yl)methyl]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: 2
• LogD (pH = 5.5): -4.1265187
• LogD (pH = 7.4): -1.441542
• Log P: -0.6755158
• Molar Refractivity: 105.9243 cm^3
• Polarizability: 39.14117 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.03
• LOG S: -2.1
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 7