2-ethoxy-5-(2-{[(1S,2S)-2-hydroxycyclohexyl]amino}pyrimidin-4-yl)benzoic acid

• ChemBase ID: 344725
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(cc(c2nc(N[C@@H]3[C@@H](O)CCCC3)ncc2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C19H23N3O4/c1-2-26-17-8-7-12(11-13(17)18(24)25)14-9-10-20-19(21-14)22-15-5-3-4-6-16(15)23/h7-11,15-16,23H,2-6H2,1H3,(H,24,25)(H,20,21,22)/t15-,16-/m0/s1
• InChIKey: VXXARYPZXVVYHA-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-(2-{[(1S,2S)-2-hydroxycyclohexyl]amino}pyrimidin-4-yl)benzoic acid
• IUPAC Traditional name: 2-ethoxy-5-(2-{[(1S,2S)-2-hydroxycyclohexyl]amino}pyrimidin-4-yl)benzoic acid
• Synonyms: 2-ethoxy-5-(2-{[(1S*,2S*)-2-hydroxycyclohexyl]amino}pyrimidin-4-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.368203
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.9175614
• LogD (pH = 7.4): -0.5240991
• Log P: 2.0090356
• Molar Refractivity: 98.47 cm^3
• Polarizability: 38.254288 Å^3
• Polar Surface Area: 104.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.36
• LOG S: -3.82
• Polar Surface Area: 104.57 Å^2
• Rotatable Bonds: 6