2-(2-{methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 534017
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N(CCCc1n(ccn1)C)C
• Canonical SMILES: CN(c1nccc(n1)c1nccc(c1)C(=O)O)CCCc1nccn1C
• InChI: InChI=1S/C18H20N6O2/c1-23-11-9-20-16(23)4-3-10-24(2)18-21-8-6-14(22-18)15-12-13(17(25)26)5-7-19-15/h5-9,11-12H,3-4,10H2,1-2H3,(H,25,26)
• InChIKey: LZOQUMISBVYLMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{methyl[3-(1-methylimidazol-2-yl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-(2-{methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}pyrimidin-4-yl)isonicotinic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 1.81
• LOG S: -3.31

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.6519992
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.8168358
• LogD (pH = 7.4): 0.42203832
• Log P: 0.82806146
• Molar Refractivity: 97.8339 cm^3
• Polarizability: 37.52691 Å^3
• Polar Surface Area: 97.03 Å^2