4-{4-[(4-benzyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase ID: 474689
• Molecular Formular: C19H23N7
• Molecular Mass: 349.43282
• Monoisotopic Mass: 349.20149377
• SMILES: n1c(N2CCC(Cn3nnc(c3)Cc3ccccc3)CC2)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CCC(CC1)Cn1nnc(c1)Cc1ccccc1
• InChI: InChI=1S/C19H23N7/c20-19-21-9-6-18(22-19)25-10-7-16(8-11-25)13-26-14-17(23-24-26)12-15-4-2-1-3-5-15/h1-6,9,14,16H,7-8,10-13H2,(H2,20,21,22)
• InChIKey: AVVKMKDHOBMMSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.83137
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5682602
• LogD (pH = 7.4): 2.6362934
• Log P: 2.8852744
• Molar Refractivity: 115.0236 cm^3
• Polarizability: 37.937374 Å^3
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.38
• LOG S: -3.78
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 5