2-(2-{[2-(oxan-2-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 673515
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCC1OCCCC1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCC1CCCCO1
• InChI: InChI=1S/C17H20N4O3/c22-16(23)12-4-7-18-15(11-12)14-6-9-20-17(21-14)19-8-5-13-3-1-2-10-24-13/h4,6-7,9,11,13H,1-3,5,8,10H2,(H,22,23)(H,19,20,21)
• InChIKey: ANERFSWFQDSDMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[2-(oxan-2-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{[2-(oxan-2-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-(2-{[2-(tetrahydro-2H-pyran-2-yl)ethyl]amino}pyrimidin-4-yl)isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6772037
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.075793415
• LogD (pH = 7.4): -1.3637252
• Log P: 1.621868
• Molar Refractivity: 90.0747 cm^3
• Polarizability: 34.92521 Å^3
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.55
• LOG S: -2.92
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 6