4-{[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]amino}pyrimidine-5-carboxylic acid

• ChemBase ID: 516673
• Molecular Formular: C14H13N5O2
• Molecular Mass: 283.28532
• Monoisotopic Mass: 283.10692468
• SMILES: n1c([nH]c2c1ccc(c2)CNc1c(C(=O)O)cncn1)C
• Canonical SMILES: OC(=O)c1cncnc1NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C14H13N5O2/c1-8-18-11-3-2-9(4-12(11)19-8)5-16-13-10(14(20)21)6-15-7-17-13/h2-4,6-7H,5H2,1H3,(H,18,19)(H,20,21)(H,15,16,17)
• InChIKey: BWBBDXLRQJRYNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]amino}pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-{[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]amino}pyrimidine-5-carboxylic acid
• Synonyms: 4-{[(2-methyl-1H-benzimidazol-6-yl)methyl]amino}pyrimidine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5117464
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.23384431
• LogD (pH = 7.4): -0.99032587
• Log P: -0.18461694
• Molar Refractivity: 78.4496 cm^3
• Polarizability: 29.520166 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.85
• LOG S: -2.68
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 4