4-[(3-ethoxy-2-hydroxypropyl)amino]pyrimidine-5-carboxylic acid

• ChemBase ID: 724688
• Molecular Formular: C10H15N3O4
• Molecular Mass: 241.2438
• Monoisotopic Mass: 241.10625598
• SMILES: c1(c(ncnc1)NCC(O)COCC)C(=O)O
• Canonical SMILES: CCOCC(CNc1ncncc1C(=O)O)O
• InChI: InChI=1S/C10H15N3O4/c1-2-17-5-7(14)3-12-9-8(10(15)16)4-11-6-13-9/h4,6-7,14H,2-3,5H2,1H3,(H,15,16)(H,11,12,13)
• InChIKey: HMJALBAONBPEOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-ethoxy-2-hydroxypropyl)amino]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-[(3-ethoxy-2-hydroxypropyl)amino]pyrimidine-5-carboxylic acid
• Synonyms: 4-[(3-ethoxy-2-hydroxypropyl)amino]pyrimidine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5194175
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.2868212
• LogD (pH = 7.4): -2.7748027
• Log P: -1.0176035
• Molar Refractivity: 62.2404 cm^3
• Polarizability: 22.667673 Å^3
• Polar Surface Area: 104.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.79
• LOG S: -0.65
• Polar Surface Area: 104.57 Å^2
• Rotatable Bonds: 7