5-{2-[(1,4-dioxan-2-ylmethyl)amino]pyrimidin-4-yl}-2-ethoxybenzoic acid

• ChemBase ID: 574920
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: c1(cc(c2nc(ncc2)NCC2OCCOC2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCC1COCCO1
• InChI: InChI=1S/C18H21N3O5/c1-2-25-16-4-3-12(9-14(16)17(22)23)15-5-6-19-18(21-15)20-10-13-11-24-7-8-26-13/h3-6,9,13H,2,7-8,10-11H2,1H3,(H,22,23)(H,19,20,21)
• InChIKey: CUVOMYLUURCURJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(1,4-dioxan-2-ylmethyl)amino]pyrimidin-4-yl}-2-ethoxybenzoic acid
• IUPAC Traditional name: 5-{2-[(1,4-dioxan-2-ylmethyl)amino]pyrimidin-4-yl}-2-ethoxybenzoic acid
• Synonyms: 5-{2-[(1,4-dioxan-2-ylmethyl)amino]pyrimidin-4-yl}-2-ethoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3775036
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.011956431
• LogD (pH = 7.4): -1.4536192
• Log P: 1.0649414
• Molar Refractivity: 95.8825 cm^3
• Polarizability: 37.199192 Å^3
• Polar Surface Area: 102.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.57
• LOG S: -3.16
• Polar Surface Area: 102.8 Å^2
• Rotatable Bonds: 7