2-{2-[2-(2-aminoethyl)morpholin-4-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase ID: 827066
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CC(OCC1)CCN
• Canonical SMILES: NCCC1OCCN(C1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C16H19N5O3/c17-4-1-12-10-21(7-8-24-12)16-19-6-3-13(20-16)14-9-11(15(22)23)2-5-18-14/h2-3,5-6,9,12H,1,4,7-8,10,17H2,(H,22,23)
• InChIKey: UVZUOCSDRRYKSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(2-aminoethyl)morpholin-4-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-{2-[2-(2-aminoethyl)morpholin-4-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• Synonyms: 2-{2-[2-(2-aminoethyl)morpholin-4-yl]pyrimidin-4-yl}isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6415098
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.4679879
• LogD (pH = 7.4): -1.4637504
• Log P: -1.4633847
• Molar Refractivity: 88.1483 cm^3
• Polarizability: 34.615402 Å^3
• Polar Surface Area: 114.46 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: 0.63
• LOG S: -2.14
• Polar Surface Area: 114.46 Å^2
• Rotatable Bonds: 5