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

• ChemBase ID: 631293
• Molecular Formular: C18H21N7
• Molecular Mass: 335.40624
• Monoisotopic Mass: 335.18584371
• SMILES: n1nc(cn1CC1CCN(c2nc(ncc2)N)CC1)c1ccccc1
• Canonical SMILES: Nc1nccc(n1)N1CCC(CC1)Cn1nnc(c1)c1ccccc1
• InChI: InChI=1S/C18H21N7/c19-18-20-9-6-17(21-18)24-10-7-14(8-11-24)12-25-13-16(22-23-25)15-4-2-1-3-5-15/h1-6,9,13-14H,7-8,10-12H2,(H2,19,20,21)
• InChIKey: QPLMGCYEABFAAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC Traditional name: 4-{4-[(4-phenyl-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}pyrimidin-2-amine
• Synonyms: 4-{4-[(4-phenyl-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): 1.6356286
• LogD (pH = 7.4): 2.7036593
• Log P: 2.95264
• Molar Refractivity: 110.4744 cm^3
• Polarizability: 37.53481 Å^3
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -3.9
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 4