N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 703169
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCc1nn2c(c1)CN(C(=O)C)CCC2
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C18H21N7O2/c1-12-16(24-7-3-5-19-18(24)21-12)17(27)20-10-14-9-15-11-23(13(2)26)6-4-8-25(15)22-14/h3,5,7,9H,4,6,8,10-11H2,1-2H3,(H,20,27)
• InChIKey: GSMORSDJUJYMPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.603202
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8565917
• LogD (pH = 7.4): -1.8564867
• Log P: -1.8564854
• Molar Refractivity: 111.8153 cm^3
• Polarizability: 36.847027 Å^3
• Polar Surface Area: 97.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.55
• LOG S: -2.72
• Polar Surface Area: 97.42 Å^2
• Rotatable Bonds: 3