N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(2,5-dimethylphenoxy)propanamide

• ChemBase ID: 373318
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: n1c(nc(cc1N)O)CCNC(=O)C(Oc1c(ccc(c1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)OC(C(=O)NCCc1nc(N)cc(n1)O)C)C
• InChI: InChI=1S/C17H22N4O3/c1-10-4-5-11(2)13(8-10)24-12(3)17(23)19-7-6-15-20-14(18)9-16(22)21-15/h4-5,8-9,12H,6-7H2,1-3H3,(H,19,23)(H3,18,20,21,22)
• InChIKey: HJKUWUVXRMPCFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(2,5-dimethylphenoxy)propanamide
• IUPAC Traditional name: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(2,5-dimethylphenoxy)propanamide
• Synonyms: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(2,5-dimethylphenoxy)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.071021
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.917867
• LogD (pH = 7.4): 2.9181793
• Log P: 2.9181924
• Molar Refractivity: 92.6963 cm^3
• Polarizability: 34.519577 Å^3
• Polar Surface Area: 110.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.38
• LOG S: -3.64
• Polar Surface Area: 110.36 Å^2
• Rotatable Bonds: 6