methyl 5-(6-aminopyridine-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 513025
• Molecular Formular: C15H17N5O3
• Molecular Mass: 315.32718
• Monoisotopic Mass: 315.13313943
• SMILES: c1(nn2c(c1)CN(C(=O)c1cnc(cc1)N)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C15H17N5O3/c1-23-15(22)12-7-11-9-19(5-2-6-20(11)18-12)14(21)10-3-4-13(16)17-8-10/h3-4,7-8H,2,5-6,9H2,1H3,(H2,16,17)
• InChIKey: RZMGKPLPZGKQPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(6-aminopyridine-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-(6-aminopyridine-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[(6-aminopyridin-3-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2149226
• LogD (pH = 7.4): -0.03373417
• Log P: -0.030806225
• Molar Refractivity: 95.73 cm^3
• Polarizability: 30.958138 Å^3
• Polar Surface Area: 103.34 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: 0.11
• LOG S: -2.9
• Polar Surface Area: 103.34 Å^2
• Rotatable Bonds: 3