3-methyl-2-[(1-methyl-1H-imidazol-2-yl)methyl]-1-phenyl-1,2-diazinane

• ChemBase ID: 769377
• Molecular Formular: C16H22N4
• Molecular Mass: 270.37268
• Monoisotopic Mass: 270.18444672
• SMILES: N1(Cc2n(ccn2)C)N(c2ccccc2)CCCC1C
• Canonical SMILES: CC1CCCN(N1Cc1nccn1C)c1ccccc1
• InChI: InChI=1S/C16H22N4/c1-14-7-6-11-19(15-8-4-3-5-9-15)20(14)13-16-17-10-12-18(16)2/h3-5,8-10,12,14H,6-7,11,13H2,1-2H3
• InChIKey: VPLKVDPMIHMHQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-[(1-methyl-1H-imidazol-2-yl)methyl]-1-phenyl-1,2-diazinane
• IUPAC Traditional name: 3-methyl-2-[(1-methylimidazol-2-yl)methyl]-1-phenyl-1,2-diazinane
• Synonyms: 3-methyl-2-[(1-methyl-1H-imidazol-2-yl)methyl]-1-phenylhexahydropyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7506514
• LogD (pH = 7.4): 2.2856743
• Log P: 2.3027928
• Molar Refractivity: 91.9302 cm^3
• Polarizability: 31.389437 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.15
• LOG S: -4.72
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3