2-(2-{[3-(3-hydroxypiperidin-1-yl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 770607
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCCNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H23N5O3/c24-14-3-1-9-23(12-14)10-2-6-20-18-21-8-5-15(22-18)16-11-13(17(25)26)4-7-19-16/h4-5,7-8,11,14,24H,1-3,6,9-10,12H2,(H,25,26)(H,20,21,22)
• InChIKey: GTLWPOLEIUSFQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6460547
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -1.8200251
• LogD (pH = 7.4): -1.8345513
• Log P: -1.8170836
• Molar Refractivity: 98.7416 cm^3
• Polarizability: 38.22075 Å^3
• Polar Surface Area: 111.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.81
• LOG S: -2.5
• Polar Surface Area: 111.47 Å^2
• Rotatable Bonds: 7