7-methanesulfonyl-4-methyl-2-{octahydro-1H-pyrido[1,2-a]piperazin-2-yl}quinazoline

• ChemBase ID: 631727
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC2N(CC1)CCCC2
• Canonical SMILES: Cc1nc(nc2c1ccc(c2)S(=O)(=O)C)N1CCN2C(C1)CCCC2
• InChI: InChI=1S/C18H24N4O2S/c1-13-16-7-6-15(25(2,23)24)11-17(16)20-18(19-13)22-10-9-21-8-4-3-5-14(21)12-22/h6-7,11,14H,3-5,8-10,12H2,1-2H3
• InChIKey: FPSQHFWDQYAHET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methanesulfonyl-4-methyl-2-{octahydro-1H-pyrido[1,2-a]piperazin-2-yl}quinazoline
• IUPAC Traditional name: 7-methanesulfonyl-4-methyl-2-{octahydropyrido[1,2-a]piperazin-2-yl}quinazoline
• Synonyms: 4-methyl-7-(methylsulfonyl)-2-(octahydro-2H-pyrido[1,2-a]pyrazin-2-yl)quinazoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.67224
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.85810494
• LogD (pH = 7.4): 1.8838433
• Log P: 1.9408239
• Molar Refractivity: 99.6325 cm^3
• Polarizability: 39.733143 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.42
• LOG S: -2.03
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2