1-[(5-methylpyrazin-2-yl)methyl]-3-[2-(pyrrolidin-1-ylmethyl)phenyl]urea

• ChemBase ID: 773177
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: C(=O)(Nc1c(CN2CCCC2)cccc1)NCc1ncc(nc1)C
• Canonical SMILES: O=C(Nc1ccccc1CN1CCCC1)NCc1cnc(cn1)C
• InChI: InChI=1S/C18H23N5O/c1-14-10-20-16(11-19-14)12-21-18(24)22-17-7-3-2-6-15(17)13-23-8-4-5-9-23/h2-3,6-7,10-11H,4-5,8-9,12-13H2,1H3,(H2,21,22,24)
• InChIKey: YJWOXRLQDCLDRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methylpyrazin-2-yl)methyl]-3-[2-(pyrrolidin-1-ylmethyl)phenyl]urea
• IUPAC Traditional name: 1-[(5-methylpyrazin-2-yl)methyl]-3-[2-(pyrrolidin-1-ylmethyl)phenyl]urea
• Synonyms: N-[(5-methylpyrazin-2-yl)methyl]-N'-[2-(pyrrolidin-1-ylmethyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.074455
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9440305
• LogD (pH = 7.4): -0.19690683
• Log P: 0.9502513
• Molar Refractivity: 94.9462 cm^3
• Polarizability: 35.907433 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.82
• LOG S: -2.27
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5