N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 590616
• Molecular Formular: C14H15N7O
• Molecular Mass: 297.3152
• Monoisotopic Mass: 297.13380814
• SMILES: n1c(nn2c1nccc2)C(=O)NCCNc1c(cncc1)C
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)NCCNc1ccncc1C
• InChI: InChI=1S/C14H15N7O/c1-10-9-15-5-3-11(10)16-6-7-17-13(22)12-19-14-18-4-2-8-21(14)20-12/h2-5,8-9H,6-7H2,1H3,(H,15,16)(H,17,22)
• InChIKey: FTLCMVVJPRXVRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7671995
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.293329
• LogD (pH = 7.4): -0.23732868
• Log P: 0.71905863
• Molar Refractivity: 94.408 cm^3
• Polarizability: 29.694618 Å^3
• Polar Surface Area: 97.1 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: 0.34
• LOG S: -2.97
• Polar Surface Area: 97.1 Å^2
• Rotatable Bonds: 5