3-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 382610
• Molecular Formular: C22H27N5O3S
• Molecular Mass: 441.54648
• Monoisotopic Mass: 441.18346075
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(nn(c1)C)C)CC2)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cscc1)CCN(CC2)Cc1cn(nc1C)C
• InChI: InChI=1S/C22H27N5O3S/c1-15-17(12-25(2)24-15)13-26-6-4-18-21(22(29)23-11-16-5-9-31-14-16)19(30-3)10-20(28)27(18)8-7-26/h5,9-10,12,14H,4,6-8,11,13H2,1-3H3,(H,23,29)
• InChIKey: SBTYLJXMEPVLBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-[(1,3-dimethylpyrazol-4-yl)methyl]-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-9-methoxy-7-oxo-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.760337
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2130935
• LogD (pH = 7.4): 0.18588161
• Log P: 0.3471016
• Molar Refractivity: 134.1155 cm^3
• Polarizability: 45.57282 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.49
• LOG S: -4.3
• Polar Surface Area: 81.39 Å^2
• Rotatable Bonds: 5