4-(pyridin-2-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrimidin-2-amine

• ChemBase ID: 773204
• Molecular Formular: C15H15N7
• Molecular Mass: 293.3265
• Monoisotopic Mass: 293.13889352
• SMILES: n12c(nnc1CCC2)CNc1nc(c2ncccc2)ccn1
• Canonical SMILES: c1ccc(nc1)c1ccnc(n1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C15H15N7/c1-2-7-16-11(4-1)12-6-8-17-15(19-12)18-10-14-21-20-13-5-3-9-22(13)14/h1-2,4,6-8H,3,5,9-10H2,(H,17,18,19)
• InChIKey: NQSDLAUEKDIWRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrimidin-2-amine
• IUPAC Traditional name: 4-(pyridin-2-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrimidin-2-amine
• Synonyms: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(2-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.322228
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6925104
• LogD (pH = 7.4): 0.69498277
• Log P: 0.69501483
• Molar Refractivity: 84.4407 cm^3
• Polarizability: 31.741207 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.07
• LOG S: -2.3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 4