3-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-[4-(pyridin-3-yloxy)phenyl]urea

• ChemBase ID: 677770
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)NCCC1N(CCC1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)Oc1cccnc1)NCCC1CCCN1C
• InChI: InChI=1S/C19H24N4O2/c1-23-13-3-4-16(23)10-12-21-19(24)22-15-6-8-17(9-7-15)25-18-5-2-11-20-14-18/h2,5-9,11,14,16H,3-4,10,12-13H2,1H3,(H2,21,22,24)
• InChIKey: WWJWVOCXRWDRJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-[4-(pyridin-3-yloxy)phenyl]urea
• IUPAC Traditional name: 3-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-[4-(pyridin-3-yloxy)phenyl]urea
• Synonyms: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N'-[4-(pyridin-3-yloxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.061373
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4466512
• LogD (pH = 7.4): 0.024936758
• Log P: 1.9278703
• Molar Refractivity: 98.674 cm^3
• Polarizability: 37.617367 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.87
• LOG S: -4.13
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6