2-{2-[(1,4-dioxan-2-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase ID: 782383
• Molecular Formular: C15H16N4O4
• Molecular Mass: 316.31194
• Monoisotopic Mass: 316.11715501
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCC1OCCOC1
• Canonical SMILES: OC(=O)c1cc(ncc1)c1ccnc(n1)NCC1COCCO1
• InChI: InChI=1S/C15H16N4O4/c20-14(21)10-1-3-16-13(7-10)12-2-4-17-15(19-12)18-8-11-9-22-5-6-23-11/h1-4,7,11H,5-6,8-9H2,(H,20,21)(H,17,18,19)
• InChIKey: UGXNHTPPLYTCBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(1,4-dioxan-2-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-{2-[(1,4-dioxan-2-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• Synonyms: 2-{2-[(1,4-dioxan-2-ylmethyl)amino]pyrimidin-4-yl}isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6725404
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.0530751
• LogD (pH = 7.4): -2.492589
• Log P: 0.5040549
• Molar Refractivity: 82.1418 cm^3
• Polarizability: 31.967962 Å^3
• Polar Surface Area: 106.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.33
• LOG S: -1.79
• Polar Surface Area: 106.46 Å^2
• Rotatable Bonds: 5