N-(cyclohex-1-en-1-ylmethyl)-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 656394
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c1(=O)n2c(ncc1C(=O)NCC1=CCCCC1)cccc2C
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)ccc2)NCC1=CCCCC1
• InChI: InChI=1S/C17H19N3O2/c1-12-6-5-9-15-18-11-14(17(22)20(12)15)16(21)19-10-13-7-3-2-4-8-13/h5-7,9,11H,2-4,8,10H2,1H3,(H,19,21)
• InChIKey: MDBNVWJDLMNGMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohex-1-en-1-ylmethyl)-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-(cyclohex-1-en-1-ylmethyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• Synonyms: N-(cyclohex-1-en-1-ylmethyl)-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434037
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5307724
• LogD (pH = 7.4): 1.530773
• Log P: 1.530773
• Molar Refractivity: 88.0594 cm^3
• Polarizability: 32.03461 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.12
• LOG S: -3.18
• Polar Surface Area: 63.47 Å^2
• Rotatable Bonds: 3