7-chloro-2-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 858009
• Molecular Formular: C17H19ClN4OS
• Molecular Mass: 362.87696
• Monoisotopic Mass: 362.09680993
• SMILES: n12c(nc(cc1=O)CN(C(c1nc(sc1C)C)C)C)ccc(c2)Cl
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)Cc1cc(=O)n2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C17H19ClN4OS/c1-10(17-11(2)24-12(3)19-17)21(4)9-14-7-16(23)22-8-13(18)5-6-15(22)20-14/h5-8,10H,9H2,1-4H3
• InChIKey: GVZHMZIFAPXLAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 7-chloro-2-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 7-chloro-2-{[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8773386
• LogD (pH = 7.4): 2.68208
• Log P: 2.7129996
• Molar Refractivity: 100.0246 cm^3
• Polarizability: 36.864536 Å^3
• Polar Surface Area: 48.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.5
• LOG S: -3.98
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 4