2-[(3,4-dimethoxypyridin-2-yl)methyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase ID: 553403
• Molecular Formular: C14H14N4O3
• Molecular Mass: 286.28596
• Monoisotopic Mass: 286.10659033
• SMILES: n1(c(=O)c2n(cn1)ccc2)Cc1c(c(ccn1)OC)OC
• Canonical SMILES: COc1c(OC)ccnc1Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C14H14N4O3/c1-20-12-5-6-15-10(13(12)21-2)8-18-14(19)11-4-3-7-17(11)9-16-18/h3-7,9H,8H2,1-2H3
• InChIKey: PXSGFQMLUJHYKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dimethoxypyridin-2-yl)methyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC Traditional name: 2-[(3,4-dimethoxypyridin-2-yl)methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
• Synonyms: 2-[(3,4-dimethoxypyridin-2-yl)methyl]pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.17759226
• LogD (pH = 7.4): 0.20219816
• Log P: 0.20252167
• Molar Refractivity: 75.0618 cm^3
• Polarizability: 28.335075 Å^3
• Polar Surface Area: 68.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.44
• LOG S: -1.66
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 4