dimethyl[3-(2-{1-[5-(pyrrolidin-1-yl)pyridazin-3-yl]piperidin-3-yl}-1H-imidazol-1-yl)propyl]amine

• ChemBase ID: 323747
• Molecular Formular: C21H33N7
• Molecular Mass: 383.53362
• Monoisotopic Mass: 383.27974409
• SMILES: c1(C2CN(c3cc(N4CCCC4)cnn3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)c1nncc(c1)N1CCCC1)C
• InChI: InChI=1S/C21H33N7/c1-25(2)9-6-13-27-14-8-22-21(27)18-7-5-12-28(17-18)20-15-19(16-23-24-20)26-10-3-4-11-26/h8,14-16,18H,3-7,9-13,17H2,1-2H3
• InChIKey: ZZHUPXLDFDYBEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[3-(2-{1-[5-(pyrrolidin-1-yl)pyridazin-3-yl]piperidin-3-yl}-1H-imidazol-1-yl)propyl]amine
• IUPAC Traditional name: dimethyl[3-(2-{1-[5-(pyrrolidin-1-yl)pyridazin-3-yl]piperidin-3-yl}imidazol-1-yl)propyl]amine
• Synonyms: N,N-dimethyl-3-{2-[1-(5-pyrrolidin-1-ylpyridazin-3-yl)piperidin-3-yl]-1H-imidazol-1-yl}propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -5.0423784
• LogD (pH = 7.4): -1.3475229
• Log P: 1.7246308
• Molar Refractivity: 117.295 cm^3
• Polarizability: 42.917583 Å^3
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.14
• LOG S: -1.96
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 7