2-{2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase ID: 399942
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: N1(c2nc(c3cc(C(=O)O)ccn3)ccn2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C19H23N5O2/c1-13-4-2-3-9-24(13)15-11-23(12-15)19-21-8-6-16(22-19)17-10-14(18(25)26)5-7-20-17/h5-8,10,13,15H,2-4,9,11-12H2,1H3,(H,25,26)
• InChIKey: CVIIDTZEPGYMCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-{2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• Synonyms: 2-{2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidin-4-yl}isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5914145
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.13862121
• LogD (pH = 7.4): 0.09285607
• Log P: 0.14015383
• Molar Refractivity: 98.8695 cm^3
• Polarizability: 38.706726 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.94
• LOG S: -4.29
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4