2-(2-{methyl[(3-methylpyridin-4-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 692155
• Molecular Formular: C18H17N5O2
• Molecular Mass: 335.35988
• Monoisotopic Mass: 335.13822481
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N(Cc1c(cncc1)C)C
• Canonical SMILES: CN(c1nccc(n1)c1nccc(c1)C(=O)O)Cc1ccncc1C
• InChI: InChI=1S/C18H17N5O2/c1-12-10-19-6-3-14(12)11-23(2)18-21-8-5-15(22-18)16-9-13(17(24)25)4-7-20-16/h3-10H,11H2,1-2H3,(H,24,25)
• InChIKey: XGTCSFFFLMXHRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{methyl[(3-methylpyridin-4-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{methyl[(3-methylpyridin-4-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-(2-{methyl[(3-methylpyridin-4-yl)methyl]amino}pyrimidin-4-yl)isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6409206
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.2960781
• LogD (pH = 7.4): -0.17809118
• Log P: 1.4690362
• Molar Refractivity: 94.0853 cm^3
• Polarizability: 36.20319 Å^3
• Polar Surface Area: 92.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.37
• LOG S: -2.37
• Polar Surface Area: 92.1 Å^2
• Rotatable Bonds: 5