2-(2-{[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 642052
• Molecular Formular: C17H16N6O3
• Molecular Mass: 352.34734
• Monoisotopic Mass: 352.1283884
• SMILES: n1c(cc(nc1C)CCNc1nc(c2cc(C(=O)O)ccn2)ccn1)O
• Canonical SMILES: Oc1cc(CCNc2nccc(n2)c2nccc(c2)C(=O)O)nc(n1)C
• InChI: InChI=1S/C17H16N6O3/c1-10-21-12(9-15(24)22-10)3-6-19-17-20-7-4-13(23-17)14-8-11(16(25)26)2-5-18-14/h2,4-5,7-9H,3,6H2,1H3,(H,25,26)(H,19,20,23)(H,21,22,24)
• InChIKey: LWQVLHOFBZVTOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-(2-{[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]amino}pyrimidin-4-yl)isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6796377
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 0.048172798
• LogD (pH = 7.4): -1.4294047
• Log P: 1.5855265
• Molar Refractivity: 94.7265 cm^3
• Polarizability: 35.87599 Å^3
• Polar Surface Area: 134.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 3
• Log P: -0.24
• LOG S: -2.87
• Polar Surface Area: 134.01 Å^2
• Rotatable Bonds: 6