1'-[2-(ethylamino)pyrimidine-5-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 661274
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)c1cnc(nc1)NCC)CC2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C20H24N4O2/c1-2-21-19-22-12-15(13-23-19)18(26)24-9-7-20(8-10-24)16-6-4-3-5-14(16)11-17(20)25/h3-6,12-13,17,25H,2,7-11H2,1H3,(H,21,22,23)
• InChIKey: CRDOXLAVRLTXQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[2-(ethylamino)pyrimidine-5-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: 1'-[2-(ethylamino)pyrimidine-5-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: 1'-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.425387
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2461333
• LogD (pH = 7.4): 1.2462196
• Log P: 1.2462207
• Molar Refractivity: 102.4977 cm^3
• Polarizability: 37.76947 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.86
• LOG S: -2.5
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3