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

• ChemBase ID: 534189
• Molecular Formular: C22H21N7
• Molecular Mass: 383.44904
• Monoisotopic Mass: 383.18584371
• SMILES: n12c(nnc1CCC2)CNc1nc(c(cn1)c1ccncc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1ccncc1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C22H21N7/c1-15-4-6-17(7-5-15)21-18(16-8-10-23-11-9-16)13-24-22(26-21)25-14-20-28-27-19-3-2-12-29(19)20/h4-11,13H,2-3,12,14H2,1H3,(H,24,25,26)
• InChIKey: NZKOELZPGYYODY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.520209
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4203746
• LogD (pH = 7.4): 2.4691474
• Log P: 2.4698112
• Molar Refractivity: 114.9901 cm^3
• Polarizability: 44.486126 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -3.17
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 5