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

• ChemBase ID: 747504
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: n1c(cc([nH]1)CNc1nc(c2cc(C(=O)O)ccn2)ccn1)C(C)(C)C
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C18H20N6O2/c1-18(2,3)15-9-12(23-24-15)10-21-17-20-7-5-13(22-17)14-8-11(16(25)26)4-6-19-14/h4-9H,10H2,1-3H3,(H,23,24)(H,25,26)(H,20,21,22)
• InChIKey: FKUMNDLXJHUKRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7034626
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.031704
• LogD (pH = 7.4): -0.407327
• Log P: 2.4544015
• Molar Refractivity: 98.825 cm^3
• Polarizability: 37.594444 Å^3
• Polar Surface Area: 116.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.19
• LOG S: -3.64
• Polar Surface Area: 116.68 Å^2
• Rotatable Bonds: 6