3-[6-amino-5-cyano-4-(2-methoxypyrimidin-5-yl)pyridin-2-yl]benzoic acid

• ChemBase ID: 473932
• Molecular Formular: C18H13N5O3
• Molecular Mass: 347.32752
• Monoisotopic Mass: 347.1018393
• SMILES: c1(c(nc(cc1c1cnc(nc1)OC)c1cc(C(=O)O)ccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)OC)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H13N5O3/c1-26-18-21-8-12(9-22-18)13-6-15(23-16(20)14(13)7-19)10-3-2-4-11(5-10)17(24)25/h2-6,8-9H,1H3,(H2,20,23)(H,24,25)
• InChIKey: XVFNZTNSOQONTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-amino-5-cyano-4-(2-methoxypyrimidin-5-yl)pyridin-2-yl]benzoic acid
• IUPAC Traditional name: 3-[6-amino-5-cyano-4-(2-methoxypyrimidin-5-yl)pyridin-2-yl]benzoic acid
• Synonyms: 3-[6-amino-5-cyano-4-(2-methoxypyrimidin-5-yl)pyridin-2-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9705703
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.76099
• LogD (pH = 7.4): -0.8708069
• Log P: 2.1702812
• Molar Refractivity: 94.8667 cm^3
• Polarizability: 37.364773 Å^3
• Polar Surface Area: 135.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.69
• LOG S: -4.29
• Polar Surface Area: 135.01 Å^2
• Rotatable Bonds: 4