4-(pyridin-2-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrimidin-2-amine

• ChemBase ID: 335197
• Molecular Formular: C16H13N7
• Molecular Mass: 303.32132
• Monoisotopic Mass: 303.12324345
• SMILES: n12c(nnc1cccc2)CNc1nc(c2ncccc2)ccn1
• Canonical SMILES: c1ccc(nc1)c1ccnc(n1)NCc1nnc2n1cccc2
• InChI: InChI=1S/C16H13N7/c1-3-8-17-12(5-1)13-7-9-18-16(20-13)19-11-15-22-21-14-6-2-4-10-23(14)15/h1-10H,11H2,(H,18,19,20)
• InChIKey: AZLNCNNMTPPKRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrimidin-2-amine
• IUPAC Traditional name: 4-(pyridin-2-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrimidin-2-amine
• Synonyms: 4-(2-pyridinyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.304497
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0237997
• LogD (pH = 7.4): 1.0260159
• Log P: 1.0260447
• Molar Refractivity: 89.1316 cm^3
• Polarizability: 33.24962 Å^3
• Polar Surface Area: 80.89 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: 1.49
• LOG S: -2.57
• Polar Surface Area: 80.89 Å^2
• Rotatable Bonds: 4