methyl 7-oxo-9-[2-(piperidin-1-yl)ethoxy]-3-(1H-pyrazole-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 344252
• Molecular Formular: C22H29N5O5
• Molecular Mass: 443.49616
• Monoisotopic Mass: 443.21686905
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c[nH]nc1)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C22H29N5O5/c1-31-22(30)20-17-5-8-26(21(29)16-14-23-24-15-16)9-10-27(17)19(28)13-18(20)32-12-11-25-6-3-2-4-7-25/h13-15H,2-12H2,1H3,(H,23,24)
• InChIKey: ZBFLUMPJUKFRLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-oxo-9-[2-(piperidin-1-yl)ethoxy]-3-(1H-pyrazole-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 7-oxo-9-[2-(piperidin-1-yl)ethoxy]-3-(1H-pyrazole-4-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 7-oxo-9-[2-(1-piperidinyl)ethoxy]-3-(1H-pyrazol-4-ylcarbonyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.000953
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.3333466
• LogD (pH = 7.4): -1.6714315
• Log P: -0.49414796
• Molar Refractivity: 121.13 cm^3
• Polarizability: 44.734295 Å^3
• Polar Surface Area: 108.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.07
• LOG S: -2.06
• Polar Surface Area: 109.76 Å^2
• Rotatable Bonds: 6