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

• ChemBase ID: 539509
• Molecular Formular: C19H16N6O2
• Molecular Mass: 360.36934
• Monoisotopic Mass: 360.13347378
• SMILES: n1c([nH]c2c1cccc2)CCNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H16N6O2/c26-18(27)12-5-8-20-16(11-12)15-6-9-21-19(25-15)22-10-7-17-23-13-3-1-2-4-14(13)24-17/h1-6,8-9,11H,7,10H2,(H,23,24)(H,26,27)(H,21,22,25)
• InChIKey: KPCIHLQROQCIRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6748142
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.6800165
• LogD (pH = 7.4): -0.47951972
• Log P: 0.75146866
• Molar Refractivity: 99.9031 cm^3
• Polarizability: 39.579178 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: 2.22
• LOG S: -3.72
• Polar Surface Area: 116.68 Å^2
• Rotatable Bonds: 6