4-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-1-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-2-one

• ChemBase ID: 539049
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c1(nc(nc2c1CCCC2)N)N1CC(=O)N(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C1CN(CCN1Cc1ccc2c(c1)OCO2)c1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C20H23N5O3/c21-20-22-15-4-2-1-3-14(15)19(23-20)25-8-7-24(18(26)11-25)10-13-5-6-16-17(9-13)28-12-27-16/h5-6,9H,1-4,7-8,10-12H2,(H2,21,22,23)
• InChIKey: BZVIRZHFLAXVFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-1-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-2-one
• IUPAC Traditional name: 4-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-1-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-2-one
• Synonyms: 4-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-1-(1,3-benzodioxol-5-ylmethyl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.614254
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.5768392
• LogD (pH = 7.4): 1.903827
• Log P: 2.2228415
• Molar Refractivity: 105.2799 cm^3
• Polarizability: 39.07952 Å^3
• Polar Surface Area: 93.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.12
• LOG S: -4.34
• Polar Surface Area: 93.81 Å^2
• Rotatable Bonds: 3