(1S,2R)-1-{[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]amino}-2,3-dihydro-1H-inden-2-ol

• ChemBase ID: 542980
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: n1c(nc(cc1N[C@H]1c2c(C[C@H]1O)cccc2)OC(C)C)N
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N[C@@H]1[C@H](O)Cc2c1cccc2)C
• InChI: InChI=1S/C16H20N4O2/c1-9(2)22-14-8-13(19-16(17)20-14)18-15-11-6-4-3-5-10(11)7-12(15)21/h3-6,8-9,12,15,21H,7H2,1-2H3,(H3,17,18,19,20)/t12-,15+/m1/s1
• InChIKey: URYLOFLVULXHCD-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-1-{[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]amino}-2,3-dihydro-1H-inden-2-ol
• IUPAC Traditional name: (1S,2R)-1-[(2-amino-6-isopropoxypyrimidin-4-yl)amino]-2,3-dihydro-1H-inden-2-ol
• Synonyms: (1S,2R)-1-[(2-amino-6-isopropoxypyrimidin-4-yl)amino]indan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.347777
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.0570489
• LogD (pH = 7.4): 2.2533097
• Log P: 2.370794
• Molar Refractivity: 87.375 cm^3
• Polarizability: 31.951712 Å^3
• Polar Surface Area: 93.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.93
• LOG S: -3.9
• Polar Surface Area: 93.29 Å^2
• Rotatable Bonds: 4