5-(2-{[(dimethyl-1,3-thiazol-5-yl)methyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid

• ChemBase ID: 613719
• Molecular Formular: C19H20N4O3S
• Molecular Mass: 384.4521
• Monoisotopic Mass: 384.12561152
• SMILES: c1(cc(c2nc(ncc2)NCc2sc(nc2C)C)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCc1sc(nc1C)C
• InChI: InChI=1S/C19H20N4O3S/c1-4-26-16-6-5-13(9-14(16)18(24)25)15-7-8-20-19(23-15)21-10-17-11(2)22-12(3)27-17/h5-9H,4,10H2,1-3H3,(H,24,25)(H,20,21,23)
• InChIKey: ZAAKBMMIJLFBQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[(dimethyl-1,3-thiazol-5-yl)methyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid
• IUPAC Traditional name: 5-(2-{[(dimethyl-1,3-thiazol-5-yl)methyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid
• Synonyms: 5-(2-{[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5132773
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.9639166
• LogD (pH = 7.4): -0.47751114
• Log P: 2.007357
• Molar Refractivity: 104.7316 cm^3
• Polarizability: 40.05079 Å^3
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.99
• LOG S: -4.56
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 7