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

• ChemBase ID: 662761
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: n1(nc(cc1C)C)CC(Nc1nc(c2cc(C(=O)O)ccn2)ccn1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)Nc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H20N6O2/c1-11-8-13(3)24(23-11)10-12(2)21-18-20-7-5-15(22-18)16-9-14(17(25)26)4-6-19-16/h4-9,12H,10H2,1-3H3,(H,25,26)(H,20,21,22)
• InChIKey: RYZWWJBLYHXZDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.834379
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.12677737
• LogD (pH = 7.4): -1.3098416
• Log P: 1.3668455
• Molar Refractivity: 109.506 cm^3
• Polarizability: 37.44079 Å^3
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.15
• LOG S: -3.61
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 6