2-methyl-N-{2-[7-(quinolin-5-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}propanamide

• ChemBase ID: 379505
• Molecular Formular: C22H28N6O
• Molecular Mass: 392.49732
• Monoisotopic Mass: 392.23245955
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(Cc1c3c(nccc3)ccc1)CC2
• Canonical SMILES: O=C(C(C)C)NCCc1nnc2n1CCN(CC2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C22H28N6O/c1-16(2)22(29)24-11-8-20-25-26-21-9-12-27(13-14-28(20)21)15-17-5-3-7-19-18(17)6-4-10-23-19/h3-7,10,16H,8-9,11-15H2,1-2H3,(H,24,29)
• InChIKey: UCFYDBLNANNEOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{2-[7-(quinolin-5-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}propanamide
• IUPAC Traditional name: 2-methyl-N-{2-[7-(quinolin-5-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}propanamide
• Synonyms: 2-methyl-N-{2-[7-(5-quinolinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.603128
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8416741
• LogD (pH = 7.4): 0.9190157
• Log P: 1.5784954
• Molar Refractivity: 114.4047 cm^3
• Polarizability: 44.576836 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.18
• LOG S: -3.69
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5