1-(cyclopropylmethyl)-2-(propan-2-yl)-4-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}-1,4-diazepane

• ChemBase ID: 714780
• Molecular Formular: C19H34N4
• Molecular Mass: 318.50006
• Monoisotopic Mass: 318.27834711
• SMILES: c1(n(cnc1)C(C)C)CN1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)Cc1cncn1C(C)C)C
• InChI: InChI=1S/C19H34N4/c1-15(2)19-13-21(8-5-9-22(19)11-17-6-7-17)12-18-10-20-14-23(18)16(3)4/h10,14-17,19H,5-9,11-13H2,1-4H3
• InChIKey: GSFVDOFMHVYHDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-2-(propan-2-yl)-4-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}-1,4-diazepane
• IUPAC Traditional name: 1-(cyclopropylmethyl)-2-isopropyl-4-[(3-isopropylimidazol-4-yl)methyl]-1,4-diazepane
• Synonyms: 1-(cyclopropylmethyl)-2-isopropyl-4-[(1-isopropyl-1H-imidazol-5-yl)methyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2582809
• LogD (pH = 7.4): -0.3009088
• Log P: 2.7049596
• Molar Refractivity: 97.769 cm^3
• Polarizability: 38.13883 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.39
• LOG S: -2.56
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6