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

• ChemBase ID: 475421
• Molecular Formular: C23H30N6O
• Molecular Mass: 406.5239
• Monoisotopic Mass: 406.24810961
• SMILES: c1(n2c(nn1)CCN(Cc1c3c(ncc1)cccc3)CC2)C(NC(=O)CC)C(C)C
• Canonical SMILES: CCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccnc2c1cccc2)C(C)C
• InChI: InChI=1S/C23H30N6O/c1-4-21(30)25-22(16(2)3)23-27-26-20-10-12-28(13-14-29(20)23)15-17-9-11-24-19-8-6-5-7-18(17)19/h5-9,11,16,22H,4,10,12-15H2,1-3H3,(H,25,30)
• InChIKey: TYEVEDAHEGSJGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.060969
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.112958185
• LogD (pH = 7.4): 1.6407248
• Log P: 2.2547557
• Molar Refractivity: 118.6203 cm^3
• Polarizability: 46.419693 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: 1.05
• LOG S: -3.72
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4