3-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 632207
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N1CCN(C(=O)C2CCC2)CCC1
• Canonical SMILES: O=C(C1CCC1)N1CCCN(CC1)C(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C20H24N4O3/c1-14-5-2-8-17-21-13-16(20(27)24(14)17)19(26)23-10-4-9-22(11-12-23)18(25)15-6-3-7-15/h2,5,8,13,15H,3-4,6-7,9-12H2,1H3
• InChIKey: XSZWGZHKJOMRPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-6-methylpyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-{[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]carbonyl}-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.32612932
• LogD (pH = 7.4): 0.32613012
• Log P: 0.32613012
• Molar Refractivity: 103.625 cm^3
• Polarizability: 38.309025 Å^3
• Polar Surface Area: 73.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.51
• LOG S: -2.32
• Polar Surface Area: 74.99 Å^2
• Rotatable Bonds: 2