2-(2-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 773791
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)Nc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C16H18N4O3/c21-12-3-1-11(2-4-12)19-16-18-8-6-13(20-16)14-9-10(15(22)23)5-7-17-14/h5-9,11-12,21H,1-4H2,(H,22,23)(H,18,19,20)/t11-,12-
• InChIKey: CMMDOTQSPCAORQ-HAQNSBGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-{2-[(trans-4-hydroxycyclohexyl)amino]pyrimidin-4-yl}isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6712112
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.43482608
• LogD (pH = 7.4): -1.8743389
• Log P: 1.1254925
• Molar Refractivity: 85.0373 cm^3
• Polarizability: 33.015556 Å^3
• Polar Surface Area: 108.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.98
• LOG S: -2.33
• Polar Surface Area: 108.23 Å^2
• Rotatable Bonds: 4