2-{2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase ID: 792400
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: N1(c2nc(c3cc(C(=O)O)ccn3)ccn2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C18H18N4O2/c23-17(24)12-5-7-19-16(9-12)15-6-8-20-18(21-15)22-10-13-3-1-2-4-14(13)11-22/h1-2,5-9,13-14H,3-4,10-11H2,(H,23,24)/t13-,14+
• InChIKey: OKLMBJMTVVTXAA-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-{2-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• Synonyms: 2-{2-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]pyrimidin-4-yl}isonicotinic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 3.34
• LOG S: -4.4

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.6467774
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9869068
• LogD (pH = 7.4): -0.4525824
• Log P: 2.6091
• Molar Refractivity: 91.589 cm^3
• Polarizability: 35.09658 Å^3
• Polar Surface Area: 79.21 Å^2