5-acetyl-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 857267
• Molecular Formular: C17H23N7O2
• Molecular Mass: 357.41022
• Monoisotopic Mass: 357.19132301
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1nn2c(c1)CN(CCC2)C(=O)C)C
• InChI: InChI=1S/C17H23N7O2/c1-12(25)23-5-4-6-24-14(11-23)7-15(21-24)16(26)22(3)10-13-8-19-17(18-2)20-9-13/h7-9H,4-6,10-11H2,1-3H3,(H,18,19,20)
• InChIKey: QJKPXJVGJLMNFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.555765
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9874577
• LogD (pH = 7.4): -0.9858184
• Log P: -0.98579746
• Molar Refractivity: 110.4657 cm^3
• Polarizability: 36.038097 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -2.55
• LOG S: -0.94
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 4