methyl({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl})(quinolin-8-ylmethyl)amine

• ChemBase ID: 602994
• Molecular Formular: C19H23N5
• Molecular Mass: 321.41942
• Monoisotopic Mass: 321.19534576
• SMILES: n1n2c(cc1CN(Cc1c3ncccc3ccc1)C)CNCCC2
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H23N5/c1-23(13-16-6-2-5-15-7-3-9-21-19(15)16)14-17-11-18-12-20-8-4-10-24(18)22-17/h2-3,5-7,9,11,20H,4,8,10,12-14H2,1H3
• InChIKey: RWJXZVHTYHSQCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl})(quinolin-8-ylmethyl)amine
• IUPAC Traditional name: methyl({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl})(quinolin-8-ylmethyl)amine
• Synonyms: N-methyl-1-(8-quinolinyl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8450503
• LogD (pH = 7.4): 0.22854303
• Log P: 1.6728871
• Molar Refractivity: 107.5377 cm^3
• Polarizability: 38.527145 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -1.55
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 4