2-(dimethylamino)-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-4-methylpyrimidine-5-carboxamide

• ChemBase ID: 410207
• Molecular Formular: C14H22N4O3
• Molecular Mass: 294.34948
• Monoisotopic Mass: 294.16919058
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1C)N(C)C)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C14H22N4O3/c1-5-18(11-7-21-8-12(11)19)13(20)10-6-15-14(17(3)4)16-9(10)2/h6,11-12,19H,5,7-8H2,1-4H3/t11-,12-/m0/s1
• InChIKey: VHJBUQMYOMVYCR-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-4-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(dimethylamino)-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-4-methylpyrimidine-5-carboxamide
• Synonyms: 2-(dimethylamino)-N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydro-3-furanyl]-4-methyl-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.725837
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.1672972
• LogD (pH = 7.4): -0.1663448
• Log P: -0.16633244
• Molar Refractivity: 80.016 cm^3
• Polarizability: 29.663202 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.09
• LOG S: -2.58
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4