1-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

• ChemBase ID: 622490
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: c1(N2CCC(NC(=O)Nc3cc4c(NC(=O)C4)cc3)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)Nc1ccc2c(c1)CC(=O)N2
• InChI: InChI=1S/C20H20N6O2/c21-12-13-2-1-7-22-19(13)26-8-5-15(6-9-26)23-20(28)24-16-3-4-17-14(10-16)11-18(27)25-17/h1-4,7,10,15H,5-6,8-9,11H2,(H,25,27)(H2,23,24,28)
• InChIKey: WLKURVUCCXXZRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea
• IUPAC Traditional name: 1-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-(2-oxo-1,3-dihydroindol-5-yl)urea
• Synonyms: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-N'-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.013377
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3497705
• LogD (pH = 7.4): 1.350686
• Log P: 1.3506987
• Molar Refractivity: 107.8491 cm^3
• Polarizability: 38.822388 Å^3
• Polar Surface Area: 110.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.73
• LOG S: -2.83
• Polar Surface Area: 110.15 Å^2
• Rotatable Bonds: 3