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

• ChemBase ID: 602234
• Molecular Formular: C19H16N4O2
• Molecular Mass: 332.35594
• Monoisotopic Mass: 332.12732577
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)NC1Cc2c(C1)cccc2
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H16N4O2/c24-18(25)14-5-7-20-17(11-14)16-6-8-21-19(23-16)22-15-9-12-3-1-2-4-13(12)10-15/h1-8,11,15H,9-10H2,(H,24,25)(H,21,22,23)
• InChIKey: HOHDNCKFXZBPPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6700723
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2654016
• LogD (pH = 7.4): -0.17411004
• Log P: 2.828466
• Molar Refractivity: 94.701 cm^3
• Polarizability: 36.297802 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.94
• LOG S: -4.13
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 4