2-cyclopropyl-5-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}pyrimidin-4-ol

• ChemBase ID: 576800
• Molecular Formular: C17H21N5O4
• Molecular Mass: 359.37974
• Monoisotopic Mass: 359.15935418
• SMILES: c1(nc(no1)CCOC)C1N(C(=O)c2c(nc(nc2)C2CC2)O)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN1C(=O)c1cnc(nc1O)C1CC1
• InChI: InChI=1S/C17H21N5O4/c1-25-8-6-13-19-16(26-21-13)12-3-2-7-22(12)17(24)11-9-18-14(10-4-5-10)20-15(11)23/h9-10,12H,2-8H2,1H3,(H,18,20,23)
• InChIKey: XVDRLYZAMQVBPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-5-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}pyrimidin-4-ol
• IUPAC Traditional name: 2-cyclopropyl-5-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}pyrimidin-4-ol
• Synonyms: 2-cyclopropyl-5-({2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}carbonyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.881292
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.2562928
• LogD (pH = 7.4): 2.2561572
• Log P: 2.2562966
• Molar Refractivity: 93.5313 cm^3
• Polarizability: 34.340466 Å^3
• Polar Surface Area: 114.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -1.41
• LOG S: -1.93
• Polar Surface Area: 114.47 Å^2
• Rotatable Bonds: 6