2-(2-{[(1-propyl-1H-pyrazol-4-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 429290
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: n1n(cc(c1)CNc1nc(c2cc(C(=O)O)ccn2)ccn1)CCC
• Canonical SMILES: CCCn1ncc(c1)CNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H18N6O2/c1-2-7-23-11-12(10-21-23)9-20-17-19-6-4-14(22-17)15-8-13(16(24)25)3-5-18-15/h3-6,8,10-11H,2,7,9H2,1H3,(H,24,25)(H,19,20,22)
• InChIKey: VVGYENYIOCLNRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6737971
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.18419468
• LogD (pH = 7.4): -1.2552458
• Log P: 1.7274936
• Molar Refractivity: 105.1422 cm^3
• Polarizability: 35.755104 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: 1.42
• LOG S: -2.88
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 7