2-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 547796
• Molecular Formular: C18H16N4O2
• Molecular Mass: 320.34524
• Monoisotopic Mass: 320.12732577
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N[C@H](c1ccccc1)C
• Canonical SMILES: C[C@@H](c1ccccc1)Nc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H16N4O2/c1-12(13-5-3-2-4-6-13)21-18-20-10-8-15(22-18)16-11-14(17(23)24)7-9-19-16/h2-12H,1H3,(H,23,24)(H,20,21,22)/t12-/m0/s1
• InChIKey: WPPSFRODHOHIGS-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-yl)isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.66421
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2936078
• LogD (pH = 7.4): -0.1458983
• Log P: 2.8710077
• Molar Refractivity: 91.385 cm^3
• Polarizability: 35.340202 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.75
• LOG S: -3.88
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 5