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

• ChemBase ID: 732538
• Molecular Formular: C19H23N7
• Molecular Mass: 349.43282
• Monoisotopic Mass: 349.20149377
• SMILES: n1nc(cn1CC1CCN(c2nc(ncc2)N)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nnn(c1)CC1CCN(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C19H23N7/c1-14-2-4-16(5-3-14)17-13-26(24-23-17)12-15-7-10-25(11-8-15)18-6-9-21-19(20)22-18/h2-6,9,13,15H,7-8,10-12H2,1H3,(H2,20,21,22)
• InChIKey: RSEPNWFQDHXZSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.83137
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.14905
• LogD (pH = 7.4): 3.2170806
• Log P: 3.4660614
• Molar Refractivity: 115.5156 cm^3
• Polarizability: 39.298943 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: 3.14
• LOG S: -4.43
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 4