3-[(2-aminopyrimidin-5-yl)methyl]-3-methyl-1-[2-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase ID: 671917
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: C(=O)(Nc1c(CN2CCOCC2)cccc1)N(Cc1cnc(nc1)N)C
• Canonical SMILES: O=C(N(Cc1cnc(nc1)N)C)Nc1ccccc1CN1CCOCC1
• InChI: InChI=1S/C18H24N6O2/c1-23(12-14-10-20-17(19)21-11-14)18(25)22-16-5-3-2-4-15(16)13-24-6-8-26-9-7-24/h2-5,10-11H,6-9,12-13H2,1H3,(H,22,25)(H2,19,20,21)
• InChIKey: LWNGRVSDZQGOJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminopyrimidin-5-yl)methyl]-3-methyl-1-[2-(morpholin-4-ylmethyl)phenyl]urea
• IUPAC Traditional name: 3-[(2-aminopyrimidin-5-yl)methyl]-3-methyl-1-[2-(morpholin-4-ylmethyl)phenyl]urea
• Synonyms: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-N'-[2-(morpholin-4-ylmethyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.951923
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.09400109
• LogD (pH = 7.4): 0.6710367
• Log P: 0.6984819
• Molar Refractivity: 102.9316 cm^3
• Polarizability: 37.832485 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.75
• LOG S: -2.47
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 5