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

• ChemBase ID: 345640
• Molecular Formular: C15H15N7O2
• Molecular Mass: 325.3253
• Monoisotopic Mass: 325.12872276
• SMILES: n1(c(nnc1)CCNc1nc(c2cc(C(=O)O)ccn2)ccn1)C
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCc1nncn1C
• InChI: InChI=1S/C15H15N7O2/c1-22-9-19-21-13(22)4-7-18-15-17-6-3-11(20-15)12-8-10(14(23)24)2-5-16-12/h2-3,5-6,8-9H,4,7H2,1H3,(H,23,24)(H,17,18,20)
• InChIKey: ARSRXELYMQDKQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.7275472
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.6669915
• LogD (pH = 7.4): -3.1068392
• Log P: -0.37190363
• Molar Refractivity: 89.0603 cm^3
• Polarizability: 32.992287 Å^3
• Polar Surface Area: 118.71 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 2
• Log P: 0.11
• LOG S: -2.98
• Polar Surface Area: 118.71 Å^2