1-[(6-hydroxypyrimidin-4-yl)methyl]-3-[3-(4-methylpiperidine-1-carbonyl)phenyl]urea

• ChemBase ID: 531128
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: C(=O)(N1CCC(CC1)C)c1cc(NC(=O)NCc2cc(ncn2)O)ccc1
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cccc(c1)NC(=O)NCc1ncnc(c1)O
• InChI: InChI=1S/C19H23N5O3/c1-13-5-7-24(8-6-13)18(26)14-3-2-4-15(9-14)23-19(27)20-11-16-10-17(25)22-12-21-16/h2-4,9-10,12-13H,5-8,11H2,1H3,(H2,20,23,27)(H,21,22,25)
• InChIKey: WDXDMXNIXJJURZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-hydroxypyrimidin-4-yl)methyl]-3-[3-(4-methylpiperidine-1-carbonyl)phenyl]urea
• IUPAC Traditional name: 1-[(6-hydroxypyrimidin-4-yl)methyl]-3-[3-(4-methylpiperidine-1-carbonyl)phenyl]urea
• Synonyms: N-[(6-hydroxypyrimidin-4-yl)methyl]-N'-{3-[(4-methylpiperidin-1-yl)carbonyl]phenyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.669335
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7097893
• LogD (pH = 7.4): 1.7097682
• Log P: 1.7097912
• Molar Refractivity: 103.1059 cm^3
• Polarizability: 37.943295 Å^3
• Polar Surface Area: 107.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.39
• LOG S: -2.87
• Polar Surface Area: 107.45 Å^2
• Rotatable Bonds: 4