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

• ChemBase ID: 511809
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: n1[nH]c(c(c1C)CCCNc1nc(c2cc(C(=O)O)ccn2)ccn1)C
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H20N6O2/c1-11-14(12(2)24-23-11)4-3-7-20-18-21-9-6-15(22-18)16-10-13(17(25)26)5-8-19-16/h5-6,8-10H,3-4,7H2,1-2H3,(H,23,24)(H,25,26)(H,20,21,22)
• InChIKey: NQKKCEUVYCIYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.875246
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.24255094
• LogD (pH = 7.4): -1.193786
• Log P: 1.4597604
• Molar Refractivity: 99.7508 cm^3
• Polarizability: 37.44336 Å^3
• Polar Surface Area: 116.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.27
• LOG S: -3.71
• Polar Surface Area: 116.68 Å^2
• Rotatable Bonds: 7