N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase ID: 761098
• Molecular Formular: C16H17N3O4
• Molecular Mass: 315.32388
• Monoisotopic Mass: 315.12190604
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C16H17N3O4/c1-10-18-8-12(16(21)19-10)15(20)17-7-6-11-9-22-13-4-2-3-5-14(13)23-11/h2-5,8,11H,6-7,9H2,1H3,(H,17,20)(H,18,19,21)
• InChIKey: YXMXNGKJJOTZEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.34
• LOG S: -2.64
• Polar Surface Area: 93.57 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 2

JChem

• Molar Refractivity: 83.1982 cm^3
• Polarizability: 31.397272 Å^3
• Polar Surface Area: 93.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.948078
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9277008
• LogD (pH = 7.4): 1.9275868
• Log P: 1.9277062