3-benzyl-7-{imidazo[1,2-a]pyrimidine-2-carbonyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 519663
• Molecular Formular: C20H19N7O
• Molecular Mass: 373.41116
• Monoisotopic Mass: 373.16510826
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CCc2n(c(nn2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)N1CCc2n(CC1)c(nn2)Cc1ccccc1
• InChI: InChI=1S/C20H19N7O/c28-19(16-14-26-9-4-8-21-20(26)22-16)25-10-7-17-23-24-18(27(17)12-11-25)13-15-5-2-1-3-6-15/h1-6,8-9,14H,7,10-13H2
• InChIKey: OKHNQJAYEOTHIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-7-{imidazo[1,2-a]pyrimidine-2-carbonyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 3-benzyl-7-{imidazo[1,2-a]pyrimidine-2-carbonyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 3-benzyl-7-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.45609614
• LogD (pH = 7.4): 0.45641983
• Log P: 0.45642394
• Molar Refractivity: 107.1897 cm^3
• Polarizability: 38.786655 Å^3
• Polar Surface Area: 81.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.03
• LOG S: -3.26
• Polar Surface Area: 81.21 Å^2
• Rotatable Bonds: 3