6-methyl-2-({1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}methyl)-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 573411
• Molecular Formular: C16H13N5O2
• Molecular Mass: 307.30672
• Monoisotopic Mass: 307.10692468
• SMILES: n12c(nc(cc1=O)Cn1c(=O)c3n(cn1)ccc3)cccc2C
• Canonical SMILES: Cc1cccc2n1c(=O)cc(n2)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C16H13N5O2/c1-11-4-2-6-14-18-12(8-15(22)21(11)14)9-20-16(23)13-5-3-7-19(13)10-17-20/h2-8,10H,9H2,1H3
• InChIKey: GYZSPTAWCGJSTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-({1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}methyl)-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 6-methyl-2-({1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl}methyl)pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 6-methyl-2-[(1-oxopyrrolo[1,2-d][1,2,4]triazin-2(1H)-yl)methyl]-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.34331688
• LogD (pH = 7.4): 0.3434685
• Log P: 0.34347042
• Molar Refractivity: 88.0516 cm^3
• Polarizability: 30.911446 Å^3
• Polar Surface Area: 70.27 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: 0.77
• LOG S: -2.1
• Polar Surface Area: 73.67 Å^2
• Rotatable Bonds: 2