7-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 526931
• Molecular Formular: C17H19N5O4
• Molecular Mass: 357.36386
• Monoisotopic Mass: 357.14370411
• SMILES: c1(nc(c2c(n1)cc(c(c2)OC)OC)N)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: COc1cc2nc(nc(c2cc1OC)N)N1CCC2(C1)CC(=O)NC2=O
• InChI: InChI=1S/C17H19N5O4/c1-25-11-5-9-10(6-12(11)26-2)19-16(21-14(9)18)22-4-3-17(8-22)7-13(23)20-15(17)24/h5-6H,3-4,7-8H2,1-2H3,(H2,18,19,21)(H,20,23,24)
• InChIKey: LFVLETZFEROAHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.11087
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.97985923
• LogD (pH = 7.4): 0.29951084
• Log P: 0.53188354
• Molar Refractivity: 94.2541 cm^3
• Polarizability: 36.113194 Å^3
• Polar Surface Area: 119.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.75
• LOG S: -2.63
• Polar Surface Area: 119.67 Å^2
• Rotatable Bonds: 3