N-[(1R,2R)-1-[(6-cyclopropylpyrimidin-4-yl)amino]-2,3-dihydro-1H-inden-2-yl]acetamide

• ChemBase ID: 399285
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: [C@@H]1([C@H](NC(=O)C)Cc2c1cccc2)Nc1cc(C2CC2)ncn1
• Canonical SMILES: CC(=O)N[C@@H]1Cc2c([C@H]1Nc1ncnc(c1)C1CC1)cccc2
• InChI: InChI=1S/C18H20N4O/c1-11(23)21-16-8-13-4-2-3-5-14(13)18(16)22-17-9-15(12-6-7-12)19-10-20-17/h2-5,9-10,12,16,18H,6-8H2,1H3,(H,21,23)(H,19,20,22)/t16-,18-/m1/s1
• InChIKey: POQOAXOAGNKZET-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-1-[(6-cyclopropylpyrimidin-4-yl)amino]-2,3-dihydro-1H-inden-2-yl]acetamide
• IUPAC Traditional name: N-[(1R,2R)-1-[(6-cyclopropylpyrimidin-4-yl)amino]-2,3-dihydro-1H-inden-2-yl]acetamide
• Synonyms: N-{(1R,2R)-1-[(6-cyclopropylpyrimidin-4-yl)amino]-2,3-dihydro-1H-inden-2-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.214757
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5933486
• LogD (pH = 7.4): 1.9273473
• Log P: 1.9338961
• Molar Refractivity: 89.8765 cm^3
• Polarizability: 33.665733 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.97
• LOG S: -2.79
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4