7,7-dimethyl-2-{1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 514744
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: c12nc(C3(CC3)CN3CCN(CC3)C)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: CN1CCN(CC1)CC1(CC1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C18H29N5O/c1-17(2)10-13-14(15(24)19-11-17)21-16(20-13)18(4-5-18)12-23-8-6-22(3)7-9-23/h4-12H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: KZXSVRBLHCZLTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethyl-2-{1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 7,7-dimethyl-2-{1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 7,7-dimethyl-2-{1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.504367
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5495104
• LogD (pH = 7.4): 0.22601669
• Log P: 0.89322245
• Molar Refractivity: 95.3202 cm^3
• Polarizability: 36.553833 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.2
• LOG S: -3.1
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3