2-{2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase ID: 340087
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: c1(N2C[C@@H]3N[C@H](C2)CC3)nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C16H17N5O2/c22-15(23)10-3-5-17-14(7-10)13-4-6-18-16(20-13)21-8-11-1-2-12(9-21)19-11/h3-7,11-12,19H,1-2,8-9H2,(H,22,23)/t11-,12+
• InChIKey: FLBYAIOUYFNVOF-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-{2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• Synonyms: 2-{2-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-yl]pyrimidin-4-yl}isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5886602
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.79100204
• LogD (pH = 7.4): -0.7887085
• Log P: -0.78754675
• Molar Refractivity: 84.2252 cm^3
• Polarizability: 33.185295 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.47
• LOG S: -2.73
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 3