2-(2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 334600
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: n1n(c(cc1C)C)CCCNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: Cc1nn(c(c1)C)CCCNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H20N6O2/c1-12-10-13(2)24(23-12)9-3-6-20-18-21-8-5-15(22-18)16-11-14(17(25)26)4-7-19-16/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,25,26)(H,20,21,22)
• InChIKey: NSZVCOSPOWZJSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{[3-(3,5-dimethylpyrazol-1-yl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-(2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}pyrimidin-4-yl)isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8445988
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.22985847
• LogD (pH = 7.4): -1.6663902
• Log P: 1.0043705
• Molar Refractivity: 109.9526 cm^3
• Polarizability: 37.440945 Å^3
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.02
• LOG S: -3.5
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 7