N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-1,2,3,4-tetrahydroquinoline-8-carboxamide

• ChemBase ID: 423061
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(c2NCCCc2ccc1)C(=O)NCC1CN(Cc2nc[nH]c2)CC1
• Canonical SMILES: O=C(c1cccc2c1NCCC2)NCC1CCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C19H25N5O/c25-19(17-5-1-3-15-4-2-7-21-18(15)17)22-9-14-6-8-24(11-14)12-16-10-20-13-23-16/h1,3,5,10,13-14,21H,2,4,6-9,11-12H2,(H,20,23)(H,22,25)
• InChIKey: VAUWCZVZWBSLCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-1,2,3,4-tetrahydroquinoline-8-carboxamide
• IUPAC Traditional name: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-1,2,3,4-tetrahydroquinoline-8-carboxamide
• Synonyms: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-1,2,3,4-tetrahydroquinoline-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.907291
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5714165
• LogD (pH = 7.4): 0.9730332
• Log P: 1.4266675
• Molar Refractivity: 100.752 cm^3
• Polarizability: 37.272022 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.54
• LOG S: -2.99
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 5