1-(pyridin-2-yl)-N-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 334251
• Molecular Formular: C23H22N6O
• Molecular Mass: 398.46038
• Monoisotopic Mass: 398.18550935
• SMILES: n1(c2c(cn1)C(NCc1ccc(Oc3ncccn3)cc1)CCC2)c1ncccc1
• Canonical SMILES: c1cnc(nc1)Oc1ccc(cc1)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C23H22N6O/c1-2-12-24-22(7-1)29-21-6-3-5-20(19(21)16-28-29)27-15-17-8-10-18(11-9-17)30-23-25-13-4-14-26-23/h1-2,4,7-14,16,20,27H,3,5-6,15H2
• InChIKey: PUOKKRYRSPNCAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-yl)-N-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: 1-(pyridin-2-yl)-N-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: 1-(2-pyridinyl)-N-[4-(2-pyrimidinyloxy)benzyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8665827
• LogD (pH = 7.4): 2.5109997
• Log P: 3.7271209
• Molar Refractivity: 115.5013 cm^3
• Polarizability: 43.89756 Å^3
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.42
• LOG S: -4.59
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 6