2-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 487052
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1CC2C(=O)N(CCN2CC1)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H19N5O3/c1-20-6-7-21-8-9-22(10-13(21)16(20)24)17(25)14-18-12-5-3-2-4-11(12)15(23)19-14/h2-5,13H,6-10H2,1H3,(H,18,19,23)
• InChIKey: YPYUXRLECBKXGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-{8-methyl-9-oxo-hexahydropyrazino[1,2-a]piperazine-2-carbonyl}-3H-quinazolin-4-one
• Synonyms: 2-methyl-8-[(4-oxo-3,4-dihydroquinazolin-2-yl)carbonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.761253
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7120382
• LogD (pH = 7.4): -0.7578842
• Log P: -0.6206121
• Molar Refractivity: 92.327 cm^3
• Polarizability: 34.105103 Å^3
• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.04
• LOG S: -2.96
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 1