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

• ChemBase ID: 698287
• Molecular Formular: C17H27N7O
• Molecular Mass: 345.44258
• Monoisotopic Mass: 345.22770852
• SMILES: n1(c(nnc1C1CCN(C(=O)C(N)(C)C)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: O=C(C(N)(C)C)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C17H27N7O/c1-12-19-7-10-24(12)11-14-20-21-15(22(14)4)13-5-8-23(9-6-13)16(25)17(2,3)18/h7,10,13H,5-6,8-9,11,18H2,1-4H3
• InChIKey: PRKSATBNHVRORU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.7277465
• LogD (pH = 7.4): -2.4175057
• Log P: -0.9421043
• Molar Refractivity: 97.3626 cm^3
• Polarizability: 36.559734 Å^3
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.61
• LOG S: -2.51
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 4