2-(2-{[2-methoxy-1-(pyridin-2-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 546693
• Molecular Formular: C18H17N5O3
• Molecular Mass: 351.35928
• Monoisotopic Mass: 351.13313943
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)NC(c1ncccc1)COC
• Canonical SMILES: COCC(c1ccccn1)Nc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H17N5O3/c1-26-11-16(13-4-2-3-7-19-13)23-18-21-9-6-14(22-18)15-10-12(17(24)25)5-8-20-15/h2-10,16H,11H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: LIVSCCUVSLCHSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[2-methoxy-1-(pyridin-2-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{[2-methoxy-1-(pyridin-2-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-{2-[(2-methoxy-1-pyridin-2-ylethyl)amino]pyrimidin-4-yl}isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6941142
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.09386405
• LogD (pH = 7.4): -1.5334376
• Log P: 1.3615412
• Molar Refractivity: 95.0759 cm^3
• Polarizability: 36.97998 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: 1.04
• LOG S: -1.35
• Polar Surface Area: 110.12 Å^2
• Rotatable Bonds: 7