N-[2-(1H-imidazol-4-yl)ethyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide

• ChemBase ID: 580543
• Molecular Formular: C14H18N6O2
• Molecular Mass: 302.33172
• Monoisotopic Mass: 302.14912385
• SMILES: c1(ncc(C(=O)NCCc2nc[nH]c2)cn1)N1CCOCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)NCCc1nc[nH]c1
• InChI: InChI=1S/C14H18N6O2/c21-13(16-2-1-12-9-15-10-19-12)11-7-17-14(18-8-11)20-3-5-22-6-4-20/h7-10H,1-6H2,(H,15,19)(H,16,21)
• InChIKey: QNQUIAOIGODFFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-2-morpholin-4-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.002966
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1722808
• LogD (pH = 7.4): -0.43515834
• Log P: -0.38313103
• Molar Refractivity: 81.8911 cm^3
• Polarizability: 30.007172 Å^3
• Polar Surface Area: 96.03 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: -0.66
• LOG S: -2.15
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 5