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

• ChemBase ID: 862667
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(Cc1c(C(=O)O)cccn1)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)ccc(c2)C)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C17H18N4O2/c1-11-5-6-13-14(8-11)20-16(19-13)10-21(2)9-15-12(17(22)23)4-3-7-18-15/h3-8H,9-10H2,1-2H3,(H,19,20)(H,22,23)
• InChIKey: JHDMEQCZZNMXIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1759791
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.007937813
• LogD (pH = 7.4): -1.0762987
• Log P: 0.015383827
• Molar Refractivity: 87.0691 cm^3
• Polarizability: 34.474037 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.02
• LOG S: -3.19
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5