2-(2-{methyl[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 642115
• Molecular Formular: C16H16N6O3
• Molecular Mass: 340.33664
• Monoisotopic Mass: 340.1283884
• SMILES: n1c(noc1C)CCN(c1nc(c2cc(C(=O)O)ccn2)ccn1)C
• Canonical SMILES: Cc1onc(n1)CCN(c1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C16H16N6O3/c1-10-19-14(21-25-10)5-8-22(2)16-18-7-4-12(20-16)13-9-11(15(23)24)3-6-17-13/h3-4,6-7,9H,5,8H2,1-2H3,(H,23,24)
• InChIKey: OEUNAAJYEKFVLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{methyl[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{methyl[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-(2-{methyl[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amino}pyrimidin-4-yl)isonicotinic acid

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.10500893
• LogD (pH = 7.4): -1.3725815
• Log P: 1.7181034
• Molar Refractivity: 90.4679 cm^3
• Polarizability: 34.027023 Å^3
• Polar Surface Area: 118.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.6508126
• H Acceptors: 8

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.49
• LOG S: -2.95
• Polar Surface Area: 118.13 Å^2
• Rotatable Bonds: 6
• H Acceptors: 8