4-benzyl-3-ethyl-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1,4-diazepan-5-one

• ChemBase ID: 533698
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C20H22N6O2/c1-2-16-14-24(19(28)18-22-20-21-10-6-11-26(20)23-18)12-9-17(27)25(16)13-15-7-4-3-5-8-15/h3-8,10-11,16H,2,9,12-14H2,1H3
• InChIKey: KPYCXAKZCGKQIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.187505
• LogD (pH = 7.4): 2.187505
• Log P: 2.187505
• Molar Refractivity: 116.1236 cm^3
• Polarizability: 39.195427 Å^3
• Polar Surface Area: 83.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.76
• LOG S: -2.61
• Polar Surface Area: 83.7 Å^2
• Rotatable Bonds: 4