2-{2-[(3,4-dihydro-2H-1-benzopyran-3-yl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase ID: 792480
• Molecular Formular: C19H16N4O3
• Molecular Mass: 348.35534
• Monoisotopic Mass: 348.12224039
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)NC1Cc2c(OC1)cccc2
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H16N4O3/c24-18(25)13-5-7-20-16(10-13)15-6-8-21-19(23-15)22-14-9-12-3-1-2-4-17(12)26-11-14/h1-8,10,14H,9,11H2,(H,24,25)(H,21,22,23)
• InChIKey: VJXSGNHGPOVIDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3,4-dihydro-2H-1-benzopyran-3-yl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[2-(3,4-dihydro-2H-1-benzopyran-3-ylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• Synonyms: 2-[2-(3,4-dihydro-2H-chromen-3-ylamino)pyrimidin-4-yl]isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6666985
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.89628685
• LogD (pH = 7.4): -0.54322165
• Log P: 2.4675596
• Molar Refractivity: 95.8856 cm^3
• Polarizability: 37.054688 Å^3
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.61
• LOG S: -3.97
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 4