3-{[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]amino}-N-(2-methylphenyl)propanamide

• ChemBase ID: 612741
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: n1c(cc(nc1N)NCCC(=O)Nc1c(C)cccc1)N1CCOCC1
• Canonical SMILES: O=C(Nc1ccccc1C)CCNc1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C18H24N6O2/c1-13-4-2-3-5-14(13)21-17(25)6-7-20-15-12-16(23-18(19)22-15)24-8-10-26-11-9-24/h2-5,12H,6-11H2,1H3,(H,21,25)(H3,19,20,22,23)
• InChIKey: AFXKDRLXYYPYOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]amino}-N-(2-methylphenyl)propanamide
• IUPAC Traditional name: 3-{[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]amino}-N-(2-methylphenyl)propanamide
• Synonyms: 3-[(2-amino-6-morpholin-4-ylpyrimidin-4-yl)amino]-N-(2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.299526
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.74068904
• LogD (pH = 7.4): 1.9758552
• Log P: 2.1135514
• Molar Refractivity: 105.7951 cm^3
• Polarizability: 37.381973 Å^3
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.02
• LOG S: -3.53
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 6