2-(2-{[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 390303
• Molecular Formular: C18H14N8O2
• Molecular Mass: 374.35616
• Monoisotopic Mass: 374.12397173
• SMILES: n1(c(nnn1)CNc1nc(c2cc(C(=O)O)ccn2)ccn1)c1ccccc1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C18H14N8O2/c27-17(28)12-6-8-19-15(10-12)14-7-9-20-18(22-14)21-11-16-23-24-25-26(16)13-4-2-1-3-5-13/h1-10H,11H2,(H,27,28)(H,20,21,22)
• InChIKey: LOHBTKAGRZXDMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6638505
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -0.012379624
• LogD (pH = 7.4): -1.4518858
• Log P: 1.5659081
• Molar Refractivity: 103.2281 cm^3
• Polarizability: 38.837975 Å^3
• Polar Surface Area: 131.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.95
• LOG S: -3.6
• Polar Surface Area: 131.6 Å^2
• Rotatable Bonds: 6