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

• ChemBase ID: 475517
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(c(n(nc1C)CCC)C)CNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: CCCn1nc(c(c1C)CNc1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C19H22N6O2/c1-4-9-25-13(3)15(12(2)24-25)11-22-19-21-8-6-16(23-19)17-10-14(18(26)27)5-7-20-17/h5-8,10H,4,9,11H2,1-3H3,(H,26,27)(H,21,22,23)
• InChIKey: QXTZBFDVIWKLRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7835288
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.51328826
• LogD (pH = 7.4): -0.92433053
• Log P: 1.780144
• Molar Refractivity: 114.8834 cm^3
• Polarizability: 39.276157 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: 2.34
• LOG S: -3.87
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 7