5-(2-{[(4,6-dimethylpyrimidin-2-yl)methyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid

• ChemBase ID: 748546
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c1(cc(c2nc(ncc2)NCc2nc(cc(n2)C)C)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C20H21N5O3/c1-4-28-17-6-5-14(10-15(17)19(26)27)16-7-8-21-20(25-16)22-11-18-23-12(2)9-13(3)24-18/h5-10H,4,11H2,1-3H3,(H,26,27)(H,21,22,25)
• InChIKey: FHJVIIXDCUQGGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[(4,6-dimethylpyrimidin-2-yl)methyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid
• IUPAC Traditional name: 5-(2-{[(4,6-dimethylpyrimidin-2-yl)methyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid
• Synonyms: 5-(2-{[(4,6-dimethylpyrimidin-2-yl)methyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3642738
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.7216615
• LogD (pH = 7.4): -0.75794625
• Log P: 1.82421
• Molar Refractivity: 106.0649 cm^3
• Polarizability: 40.48421 Å^3
• Polar Surface Area: 110.12 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: 2.66
• LOG S: -4.24
• Polar Surface Area: 110.12 Å^2
• Rotatable Bonds: 7