methyl 9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-3-(3-methylbutanoyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 421279
• Molecular Formular: C23H32N4O5
• Molecular Mass: 444.52398
• Monoisotopic Mass: 444.23727014
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CC(C)C)CC2)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)C(=O)CC(C)C
• InChI: InChI=1S/C23H32N4O5/c1-16(2)12-20(28)26-8-7-18-22(23(30)31-4)19(13-21(29)27(18)10-9-26)32-11-5-6-17-14-24-25(3)15-17/h13-16H,5-12H2,1-4H3
• InChIKey: SIEPEMGMEYRWBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-3-(3-methylbutanoyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(3-methylbutanoyl)-9-[3-(1-methylpyrazol-4-yl)propoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(3-methylbutanoyl)-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0654343
• LogD (pH = 7.4): 1.0655565
• Log P: 1.0655581
• Molar Refractivity: 133.2595 cm^3
• Polarizability: 45.803326 Å^3
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.11
• LOG S: -4.53
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 7