1'-[2-(ethylamino)pyrimidine-5-carbonyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase ID: 462513
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)c1cnc(nc1)NCC)CC2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C20H23N5O2/c1-3-21-19-22-12-14(13-23-19)17(26)25-10-8-20(9-11-25)15-6-4-5-7-16(15)24(2)18(20)27/h4-7,12-13H,3,8-11H2,1-2H3,(H,21,22,23)
• InChIKey: GSGGRWCLZJQHOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[2-(ethylamino)pyrimidine-5-carbonyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC Traditional name: 1'-[2-(ethylamino)pyrimidine-5-carbonyl]-1-methylspiro[indole-3,4'-piperidine]-2-one
• Synonyms: 1'-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-1-methylspiro[indole-3,4'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.322092
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9440637
• LogD (pH = 7.4): 0.94415
• Log P: 0.94415104
• Molar Refractivity: 104.7956 cm^3
• Polarizability: 38.43346 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.71
• LOG S: -2.47
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3