N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)quinoline-2-carboxamide

• ChemBase ID: 604250
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1nc2c(cc1)cccc2)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCNCC2)NC(=O)c1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C20H24N6O/c1-13(2)18(19-25-24-17-9-10-21-11-12-26(17)19)23-20(27)16-8-7-14-5-3-4-6-15(14)22-16/h3-8,13,18,21H,9-12H2,1-2H3,(H,23,27)
• InChIKey: RWLJFPBNQIQGGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)quinoline-2-carboxamide
• IUPAC Traditional name: N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)quinoline-2-carboxamide
• Synonyms: N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]quinoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.608024
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3423072
• LogD (pH = 7.4): 0.14295411
• Log P: 1.6867236
• Molar Refractivity: 104.3846 cm^3
• Polarizability: 40.680088 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.43
• LOG S: -3.08
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 4