3-(2-methyl-1-benzofuran-7-yl)-1-[1-(pyrazin-2-yl)piperidin-3-yl]urea

• ChemBase ID: 347532
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c12oc(cc1cccc2NC(=O)NC1CN(c2nccnc2)CCC1)C
• Canonical SMILES: O=C(Nc1cccc2c1oc(c2)C)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C19H21N5O2/c1-13-10-14-4-2-6-16(18(14)26-13)23-19(25)22-15-5-3-9-24(12-15)17-11-20-7-8-21-17/h2,4,6-8,10-11,15H,3,5,9,12H2,1H3,(H2,22,23,25)
• InChIKey: BLLIWSXBIPDWCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1-benzofuran-7-yl)-1-[1-(pyrazin-2-yl)piperidin-3-yl]urea
• IUPAC Traditional name: 3-(2-methyl-1-benzofuran-7-yl)-1-[1-(pyrazin-2-yl)piperidin-3-yl]urea
• Synonyms: N-(2-methyl-1-benzofuran-7-yl)-N'-(1-pyrazin-2-ylpiperidin-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.558683
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9941031
• LogD (pH = 7.4): 1.9941834
• Log P: 1.9942133
• Molar Refractivity: 100.2137 cm^3
• Polarizability: 38.064007 Å^3
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.59
• LOG S: -3.97
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 3