3-[(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]pyridin-2-amine

• ChemBase ID: 583361
• Molecular Formular: C17H27N7
• Molecular Mass: 329.44318
• Monoisotopic Mass: 329.2327939
• SMILES: n1(c(nnc1C1CCN(Cc2c(nccc2)N)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)Cc1cccnc1N)C
• InChI: InChI=1S/C17H27N7/c1-22(2)12-15-20-21-17(23(15)3)13-6-9-24(10-7-13)11-14-5-4-8-19-16(14)18/h4-5,8,13H,6-7,9-12H2,1-3H3,(H2,18,19)
• InChIKey: USYHNXFWSOEYSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]pyridin-2-amine
• IUPAC Traditional name: 3-[(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]pyridin-2-amine
• Synonyms: 3-[(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.6045835
• LogD (pH = 7.4): -0.7706521
• Log P: 0.014586239
• Molar Refractivity: 99.632 cm^3
• Polarizability: 36.674164 Å^3
• Polar Surface Area: 76.1 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: 0.05
• LOG S: -1.95
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 5