N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase ID: 572285
• Molecular Formular: C18H16N4
• Molecular Mass: 288.34644
• Monoisotopic Mass: 288.13749653
• SMILES: c1(nc(c2ncccc2)ccn1)N[C@H]1c2c(CC1)cccc2
• Canonical SMILES: c1ccc(nc1)c1ccnc(n1)N[C@@H]1CCc2c1cccc2
• InChI: InChI=1S/C18H16N4/c1-2-6-14-13(5-1)8-9-15(14)21-18-20-12-10-17(22-18)16-7-3-4-11-19-16/h1-7,10-12,15H,8-9H2,(H,20,21,22)/t15-/m1/s1
• InChIKey: JRAXTXCOVHUTTF-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-(pyridin-2-yl)pyrimidin-2-amine
• Synonyms: N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-(2-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.948675
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.669124
• LogD (pH = 7.4): 3.6712236
• Log P: 3.6712506
• Molar Refractivity: 87.2908 cm^3
• Polarizability: 34.09892 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.86
• LOG S: -4.09
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 3