3-[3-chloro-2-(propan-2-yloxy)phenyl]-1-[2-(pyrazin-2-yl)ethyl]urea

• ChemBase ID: 454412
• Molecular Formular: C16H19ClN4O2
• Molecular Mass: 334.80066
• Monoisotopic Mass: 334.11965355
• SMILES: c1(c(NC(=O)NCCc2nccnc2)cccc1Cl)OC(C)C
• Canonical SMILES: O=C(Nc1cccc(c1OC(C)C)Cl)NCCc1cnccn1
• InChI: InChI=1S/C16H19ClN4O2/c1-11(2)23-15-13(17)4-3-5-14(15)21-16(22)20-7-6-12-10-18-8-9-19-12/h3-5,8-11H,6-7H2,1-2H3,(H2,20,21,22)
• InChIKey: MNTIKUZDDNRFCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-chloro-2-(propan-2-yloxy)phenyl]-1-[2-(pyrazin-2-yl)ethyl]urea
• IUPAC Traditional name: 3-(3-chloro-2-isopropoxyphenyl)-1-[2-(pyrazin-2-yl)ethyl]urea
• Synonyms: N-(3-chloro-2-isopropoxyphenyl)-N'-(2-pyrazin-2-ylethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.82717
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9284514
• LogD (pH = 7.4): 1.9284405
• Log P: 1.928456
• Molar Refractivity: 89.4058 cm^3
• Polarizability: 34.106194 Å^3
• Polar Surface Area: 76.14 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: 2.59
• LOG S: -3.85
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6