2-cyclopropyl-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase ID: 651154
• Molecular Formular: C14H19N3O4
• Molecular Mass: 293.31836
• Monoisotopic Mass: 293.1375561
• SMILES: n1c(c(C(=O)N[C@@H]2[C@H](COC2)OCC)cnc1C1CC1)O
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1cnc(nc1O)C1CC1
• InChI: InChI=1S/C14H19N3O4/c1-2-21-11-7-20-6-10(11)16-13(18)9-5-15-12(8-3-4-8)17-14(9)19/h5,8,10-11H,2-4,6-7H2,1H3,(H,16,18)(H,15,17,19)/t10-,11-/m0/s1
• InChIKey: ASNDNHSMSGEJIM-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-hydroxypyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-4-hydroxypyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.893277
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3396478
• LogD (pH = 7.4): 1.339516
• Log P: 1.3396515
• Molar Refractivity: 75.2224 cm^3
• Polarizability: 28.51924 Å^3
• Polar Surface Area: 93.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.25
• LOG S: -2.44
• Polar Surface Area: 93.57 Å^2
• Rotatable Bonds: 5