5-{2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid

• ChemBase ID: 860784
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(N2CC(CC2)N(C)C)nc(c2cc(C(=O)O)c(cc2)OCC)ccn1
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CCC(C1)N(C)C
• InChI: InChI=1S/C19H24N4O3/c1-4-26-17-6-5-13(11-15(17)18(24)25)16-7-9-20-19(21-16)23-10-8-14(12-23)22(2)3/h5-7,9,11,14H,4,8,10,12H2,1-3H3,(H,24,25)
• InChIKey: MQXJBVVAMDGWIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid
• IUPAC Traditional name: 5-{2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid
• Synonyms: 5-{2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.651074
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.041974325
• LogD (pH = 7.4): -0.046534963
• Log P: -0.03870667
• Molar Refractivity: 100.9148 cm^3
• Polarizability: 39.15485 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.52
• LOG S: -3.95
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6