2-amino-2-methyl-1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-one

• ChemBase ID: 634496
• Molecular Formular: C18H33N7O
• Molecular Mass: 363.50092
• Monoisotopic Mass: 363.27465871
• SMILES: n1(c(nnc1C1CCN(C(=O)C(N)(C)C)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(=O)C(N)(C)C
• InChI: InChI=1S/C18H33N7O/c1-18(2,19)17(26)25-7-5-14(6-8-25)16-21-20-15(23(16)4)13-24-11-9-22(3)10-12-24/h14H,5-13,19H2,1-4H3
• InChIKey: MCSOXNIWJKKXPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-methyl-1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-one
• IUPAC Traditional name: 2-amino-2-methyl-1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-one
• Synonyms: 2-methyl-1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-1-oxopropan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -6.177896
• LogD (pH = 7.4): -2.9163702
• Log P: -1.1063318
• Molar Refractivity: 105.0506 cm^3
• Polarizability: 39.98045 Å^3
• Polar Surface Area: 83.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.75
• LOG S: -2.52
• Polar Surface Area: 83.52 Å^2
• Rotatable Bonds: 4