N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

• ChemBase ID: 674358
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1(nc(c(c(n1)C)CCC(=O)NCCc1nc(cc(n1)C)C)C)O
• Canonical SMILES: O=C(CCc1c(C)nc(nc1C)O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H23N5O2/c1-10-9-11(2)20-15(19-10)7-8-18-16(23)6-5-14-12(3)21-17(24)22-13(14)4/h9H,5-8H2,1-4H3,(H,18,23)(H,21,22,24)
• InChIKey: KHBDNJNZDRSHCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• IUPAC Traditional name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• Synonyms: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.355466
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.115836
• LogD (pH = 7.4): 1.1165951
• Log P: 1.1166053
• Molar Refractivity: 91.1297 cm^3
• Polarizability: 34.449512 Å^3
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.02
• LOG S: -2.04
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 6