2-chloro-9-methyl-3-{[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 785216
• Molecular Formular: C17H21ClN6O
• Molecular Mass: 360.84124
• Monoisotopic Mass: 360.146537
• SMILES: n12c(nc(c(c1=O)CN(Cc1n(cnn1)C(C)C)C)Cl)c(ccc2)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1c(Cl)nc2n(c1=O)cccc2C
• InChI: InChI=1S/C17H21ClN6O/c1-11(2)24-10-19-21-14(24)9-22(4)8-13-15(18)20-16-12(3)6-5-7-23(16)17(13)25/h5-7,10-11H,8-9H2,1-4H3
• InChIKey: AHNOCGKFQVTFHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-9-methyl-3-{[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 2-chloro-3-({[(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
• Synonyms: 2-chloro-3-{[[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]methyl}-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.955895
• LogD (pH = 7.4): 1.1393108
• Log P: 1.1422307
• Molar Refractivity: 111.1697 cm^3
• Polarizability: 36.959724 Å^3
• Polar Surface Area: 66.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.18
• LOG S: -3.69
• Polar Surface Area: 68.32 Å^2
• Rotatable Bonds: 5