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

• ChemBase ID: 733305
• Molecular Formular: C17H28N8O
• Molecular Mass: 360.45722
• Monoisotopic Mass: 360.23860756
• SMILES: n1(c(nnc1C1CCN(c2nc(ccn2)NC)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)c1nccc(n1)NC)C
• InChI: InChI=1S/C17H28N8O/c1-18-14-4-7-19-17(20-14)25-8-5-13(6-9-25)16-22-21-15(24(16)3)12-23(2)10-11-26/h4,7,13,26H,5-6,8-12H2,1-3H3,(H,18,19,20)
• InChIKey: RPSVOQDLSWKLSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{methyl[(4-methyl-5-{1-[4-(methylamino)pyrimidin-2-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-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]amino}ethanol
• Synonyms: 2-{methyl[(4-methyl-5-{1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593013
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.3954809
• LogD (pH = 7.4): -0.4333786
• Log P: -0.23421651
• Molar Refractivity: 106.0708 cm^3
• Polarizability: 37.88698 Å^3
• Polar Surface Area: 95.23 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: 1.76
• LOG S: -2.32
• Polar Surface Area: 95.23 Å^2
• Rotatable Bonds: 7