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

• ChemBase ID: 769756
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCc1c(n2ncnc2)cccc1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C18H21N7O/c26-15-5-3-9-24(11-15)17-7-8-20-18(23-17)21-10-14-4-1-2-6-16(14)25-13-19-12-22-25/h1-2,4,6-8,12-13,15,26H,3,5,9-11H2,(H,20,21,23)
• InChIKey: NFCVVPOMQWXKPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amino)pyrimidin-4-yl]piperidin-3-ol
• IUPAC Traditional name: 1-[2-({[2-(1,2,4-triazol-1-yl)phenyl]methyl}amino)pyrimidin-4-yl]piperidin-3-ol
• Synonyms: 1-(2-{[2-(1H-1,2,4-triazol-1-yl)benzyl]amino}pyrimidin-4-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.492342
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.58264047
• LogD (pH = 7.4): 1.6495634
• Log P: 1.8030355
• Molar Refractivity: 103.2561 cm^3
• Polarizability: 37.542286 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.15
• LOG S: -3.6
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 5