dimethyl(2-{2-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase ID: 551012
• Molecular Formular: C21H28N6
• Molecular Mass: 364.48722
• Monoisotopic Mass: 364.23754493
• SMILES: c1(nnc(c2c1cccc2)C)N1CCC(c2n(ccn2)CCN(C)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)c1nnc(c2c1cccc2)C)C
• InChI: InChI=1S/C21H28N6/c1-16-18-6-4-5-7-19(18)21(24-23-16)26-11-8-17(9-12-26)20-22-10-13-27(20)15-14-25(2)3/h4-7,10,13,17H,8-9,11-12,14-15H2,1-3H3
• InChIKey: OUGRCKPETJFVOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(2-{2-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC Traditional name: dimethyl(2-{2-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]imidazol-1-yl}ethyl)amine
• Synonyms: N,N-dimethyl-2-{2-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-1H-imidazol-1-yl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.7406603
• LogD (pH = 7.4): 0.51142925
• Log P: 2.1157691
• Molar Refractivity: 111.6557 cm^3
• Polarizability: 42.598125 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.71
• LOG S: -2.31
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5