5-{2-[2-(aminomethyl)morpholin-4-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid

• ChemBase ID: 764720
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: c1(nc(c2cc(C(=O)O)c(cc2)OCC)ccn1)N1CC(OCC1)CN
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CCOC(C1)CN
• InChI: InChI=1S/C18H22N4O4/c1-2-25-16-4-3-12(9-14(16)17(23)24)15-5-6-20-18(21-15)22-7-8-26-13(10-19)11-22/h3-6,9,13H,2,7-8,10-11,19H2,1H3,(H,23,24)
• InChIKey: XGWOWZDBZNSVJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[2-(aminomethyl)morpholin-4-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid
• IUPAC Traditional name: 5-{2-[2-(aminomethyl)morpholin-4-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid
• Synonyms: 5-{2-[2-(aminomethyl)morpholin-4-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.50009066
• Log P: -0.49539578
• Molar Refractivity: 97.0236 cm^3
• Polarizability: 38.01559 Å^3
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.3080823
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.50459045

供应商提供(Chembridge)

• Log P: 1.64
• LOG S: -3.21
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 2