5-phenyl-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,2,4-triazin-3-amine

• ChemBase ID: 823792
• Molecular Formular: C19H21N7
• Molecular Mass: 347.41694
• Monoisotopic Mass: 347.18584371
• SMILES: N1(c2ncccn2)CC(CNc2nc(cnn2)c2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)c1cnnc(n1)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H21N7/c1-2-7-16(8-3-1)17-13-23-25-18(24-17)22-12-15-6-4-11-26(14-15)19-20-9-5-10-21-19/h1-3,5,7-10,13,15H,4,6,11-12,14H2,(H,22,24,25)
• InChIKey: SYJNLYLUXYRVDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-phenyl-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,2,4-triazin-3-amine
• Synonyms: 5-phenyl-N-{[1-(2-pyrimidinyl)-3-piperidinyl]methyl}-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.768037
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.4275951
• LogD (pH = 7.4): 2.4299347
• Log P: 2.4299648
• Molar Refractivity: 104.7687 cm^3
• Polarizability: 39.018818 Å^3
• Polar Surface Area: 79.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.02
• LOG S: -5.33
• Polar Surface Area: 79.72 Å^2
• Rotatable Bonds: 5