N2-benzyl-6-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-1,3,5-triazine-2,4-diamine

• ChemBase ID: 837977
• Molecular Formular: C19H25N9
• Molecular Mass: 379.4621
• Monoisotopic Mass: 379.22329185
• SMILES: c1(nc(nc(n1)N)NCc1ccccc1)N1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: Nc1nc(NCc2ccccc2)nc(n1)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C19H25N9/c1-27-13-22-26-16(27)11-14-7-9-28(10-8-14)19-24-17(20)23-18(25-19)21-12-15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3,(H3,20,21,23,24,25)
• InChIKey: QXJOSJFEPFEKQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-benzyl-6-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: N2-benzyl-6-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-1,3,5-triazine-2,4-diamine
• Synonyms: N-benzyl-6-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-1,3,5-triazine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.301574
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.23905231
• LogD (pH = 7.4): 1.4028813
• Log P: 2.094582
• Molar Refractivity: 115.1747 cm^3
• Polarizability: 40.043655 Å^3
• Polar Surface Area: 110.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.72
• LOG S: -3.44
• Polar Surface Area: 110.67 Å^2
• Rotatable Bonds: 6