1-{2-amino-6-[(propan-2-yl)amino]pyrimidin-4-yl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 491870
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: n1c(N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)cc(nc1N)NC(C)C
• Canonical SMILES: CC(Nc1cc(nc(n1)N)N1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C19H25N7O/c1-12(2)21-15-11-16(24-18(20)23-15)26-9-7-19(8-10-26)17(27)22-13-5-3-4-6-14(13)25-19/h3-6,11-12,25H,7-10H2,1-2H3,(H,22,27)(H3,20,21,23,24)
• InChIKey: VOUUOIFFIQWUAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-amino-6-[(propan-2-yl)amino]pyrimidin-4-yl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[2-amino-6-(isopropylamino)pyrimidin-4-yl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[2-amino-6-(isopropylamino)-4-pyrimidinyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973695
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.5042495
• LogD (pH = 7.4): 1.7489827
• Log P: 1.8925627
• Molar Refractivity: 111.844 cm^3
• Polarizability: 39.00994 Å^3
• Polar Surface Area: 108.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 3.33
• LOG S: -4.72
• Polar Surface Area: 108.2 Å^2
• Rotatable Bonds: 3