1'-(2-amino-6-methoxypyrimidin-4-yl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase ID: 611943
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: C12(C(=O)Nc3c1cccc3)CN(c1nc(nc(c1)OC)N)CCC2
• Canonical SMILES: COc1cc(nc(n1)N)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C17H19N5O2/c1-24-14-9-13(20-16(18)21-14)22-8-4-7-17(10-22)11-5-2-3-6-12(11)19-15(17)23/h2-3,5-6,9H,4,7-8,10H2,1H3,(H,19,23)(H2,18,20,21)
• InChIKey: QZMHTRORYXBLLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(2-amino-6-methoxypyrimidin-4-yl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC Traditional name: 1'-(2-amino-6-methoxypyrimidin-4-yl)-1H-spiro[indole-3,3'-piperidine]-2-one
• Synonyms: 1'-(2-amino-6-methoxypyrimidin-4-yl)spiro[indole-3,3'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.178878
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1035969
• LogD (pH = 7.4): 2.30084
• Log P: 2.4187756
• Molar Refractivity: 93.9307 cm^3
• Polarizability: 33.735138 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.53
• LOG S: -3.73
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 2