3-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-[2-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase ID: 718916
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: n1c(nc(cc1N)O)CCNC(=O)Nc1c(CN2CCOCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1CN1CCOCC1)NCCc1nc(N)cc(n1)O
• InChI: InChI=1S/C18H24N6O3/c19-15-11-17(25)23-16(22-15)5-6-20-18(26)21-14-4-2-1-3-13(14)12-24-7-9-27-10-8-24/h1-4,11H,5-10,12H2,(H2,20,21,26)(H3,19,22,23,25)
• InChIKey: FMVGXOJEXZJADE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-[2-(morpholin-4-ylmethyl)phenyl]urea
• IUPAC Traditional name: 3-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-[2-(morpholin-4-ylmethyl)phenyl]urea
• Synonyms: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-N'-[2-(morpholin-4-ylmethyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.0342
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.76588535
• LogD (pH = 7.4): 1.5294383
• Log P: 1.5569103
• Molar Refractivity: 104.9069 cm^3
• Polarizability: 38.46217 Å^3
• Polar Surface Area: 125.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -0.56
• LOG S: -2.75
• Polar Surface Area: 125.63 Å^2
• Rotatable Bonds: 6