N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase ID: 865598
• Molecular Formular: C16H24N6O2
• Molecular Mass: 332.40076
• Monoisotopic Mass: 332.19607404
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCNc1[nH]c(=O)cc(n1)C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H24N6O2/c1-10(2)14-17-7-8-22(14)12(4)15(24)18-5-6-19-16-20-11(3)9-13(23)21-16/h7-10,12H,5-6H2,1-4H3,(H,18,24)(H2,19,20,21,23)
• InChIKey: RJSHLMYPHVMZBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC Traditional name: 2-(2-isopropylimidazol-1-yl)-N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}propanamide
• Synonyms: 2-(2-isopropyl-1H-imidazol-1-yl)-N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.10542
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5415746
• LogD (pH = 7.4): 0.29070422
• Log P: 0.43121406
• Molar Refractivity: 91.6222 cm^3
• Polarizability: 34.35372 Å^3
• Polar Surface Area: 100.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.45
• LOG S: -2.55
• Polar Surface Area: 104.7 Å^2
• Rotatable Bonds: 7