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

• ChemBase ID: 630790
• Molecular Formular: C19H16N6O2
• Molecular Mass: 360.36934
• Monoisotopic Mass: 360.13347378
• SMILES: n1c([nH]c2c1c(ccc2)C)CNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H16N6O2/c1-11-3-2-4-14-17(11)25-16(23-14)10-22-19-21-8-6-13(24-19)15-9-12(18(26)27)5-7-20-15/h2-9H,10H2,1H3,(H,23,25)(H,26,27)(H,21,22,24)
• InChIKey: GUVPXTMGNGDKLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-(2-{[(4-methyl-1H-benzimidazol-2-yl)methyl]amino}pyrimidin-4-yl)isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6563144
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.87502545
• LogD (pH = 7.4): -0.5294388
• Log P: 1.0846022
• Molar Refractivity: 100.2449 cm^3
• Polarizability: 39.57951 Å^3
• Polar Surface Area: 116.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.48
• LOG S: -3.94
• Polar Surface Area: 116.68 Å^2
• Rotatable Bonds: 5