3-[({2-chloro-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}methyl)(methyl)amino]-N-methylbutanamide

• ChemBase ID: 388234
• Molecular Formular: C16H21ClN4O2
• Molecular Mass: 336.81654
• Monoisotopic Mass: 336.13530361
• SMILES: c1(c(=O)n2c(nc1Cl)c(ccc2)C)CN(C(CC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CC(N(Cc1c(Cl)nc2n(c1=O)cccc2C)C)C
• InChI: InChI=1S/C16H21ClN4O2/c1-10-6-5-7-21-15(10)19-14(17)12(16(21)23)9-20(4)11(2)8-13(22)18-3/h5-7,11H,8-9H2,1-4H3,(H,18,22)
• InChIKey: CELQUYUWIQSREU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({2-chloro-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}methyl)(methyl)amino]-N-methylbutanamide
• IUPAC Traditional name: 3-[({2-chloro-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl}methyl)(methyl)amino]-N-methylbutanamide
• Synonyms: 3-[[(2-chloro-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)methyl](methyl)amino]-N-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.03349
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.377673
• LogD (pH = 7.4): 0.36909962
• Log P: 0.9747584
• Molar Refractivity: 101.9167 cm^3
• Polarizability: 34.562695 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -2.64
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 5