3,6-dimethyl-4-(4-methyl-1,4-diazepane-1-carbonyl)-2-(1-methyl-1H-pyrazol-4-yl)quinoline

• ChemBase ID: 662257
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(c2nc3c(c(C(=O)N4CCN(CCC4)C)c2C)cc(cc3)C)cn(nc1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1c(C)c(nc2c1cc(C)cc2)c1cnn(c1)C
• InChI: InChI=1S/C22H27N5O/c1-15-6-7-19-18(12-15)20(22(28)27-9-5-8-25(3)10-11-27)16(2)21(24-19)17-13-23-26(4)14-17/h6-7,12-14H,5,8-11H2,1-4H3
• InChIKey: RJKJOSPEHYQJSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-4-(4-methyl-1,4-diazepane-1-carbonyl)-2-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC Traditional name: 3,6-dimethyl-4-(4-methyl-1,4-diazepane-1-carbonyl)-2-(1-methylpyrazol-4-yl)quinoline
• Synonyms: 3,6-dimethyl-4-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.39639273
• LogD (pH = 7.4): 2.1555774
• Log P: 2.8237507
• Molar Refractivity: 123.5166 cm^3
• Polarizability: 44.72535 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.52
• LOG S: -4.1
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 2