3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

• ChemBase ID: 503247
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: C(=O)(Nc1ccc(OC2CCN(CC2)C)cc1)NCc1nc(cc(n1)C)C
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C20H27N5O2/c1-14-12-15(2)23-19(22-14)13-21-20(26)24-16-4-6-17(7-5-16)27-18-8-10-25(3)11-9-18/h4-7,12,18H,8-11,13H2,1-3H3,(H2,21,24,26)
• InChIKey: GYHSKMIZEBCLEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• IUPAC Traditional name: 3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• Synonyms: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-N'-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.139491
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1992905
• LogD (pH = 7.4): 0.57019234
• Log P: 1.7736886
• Molar Refractivity: 106.3793 cm^3
• Polarizability: 40.19803 Å^3
• Polar Surface Area: 79.38 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 1.92
• LOG S: -3.53
• Polar Surface Area: 79.38 Å^2