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

• ChemBase ID: 562427
• Molecular Formular: C27H31N5O4
• Molecular Mass: 489.56614
• Monoisotopic Mass: 489.2376045
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c[nH]c3c1cccc3)CC2)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H31N5O4/c1-30-17-19(15-29-30)6-5-13-36-24-14-25(33)32-12-11-31(10-9-23(32)26(24)27(34)35-2)18-20-16-28-22-8-4-3-7-21(20)22/h3-4,7-8,14-17,28H,5-6,9-13,18H2,1-2H3
• InChIKey: HNFHUTFDPYMDDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

• Acid pKa: 15.973114
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.37062058
• LogD (pH = 7.4): 1.403137
• Log P: 2.2297752
• Molar Refractivity: 150.9109 cm^3
• Polarizability: 53.48729 Å^3
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.59
• LOG S: -5.55
• Polar Surface Area: 94.38 Å^2
• Rotatable Bonds: 8