1-(3-{[5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-yl]amino}propyl)pyrrolidin-2-one

• ChemBase ID: 464669
• Molecular Formular: C19H25N5O4
• Molecular Mass: 387.4329
• Monoisotopic Mass: 387.19065431
• SMILES: n1c(nncc1c1cc(c(c(c1)OC)OC)OC)NCCCN1C(=O)CCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cnnc(n1)NCCCN1CCCC1=O
• InChI: InChI=1S/C19H25N5O4/c1-26-15-10-13(11-16(27-2)18(15)28-3)14-12-21-23-19(22-14)20-7-5-9-24-8-4-6-17(24)25/h10-12H,4-9H2,1-3H3,(H,20,22,23)
• InChIKey: XYWFCXUFNVGCOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-yl]amino}propyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-{[5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-yl]amino}propyl)pyrrolidin-2-one
• Synonyms: 1-(3-{[5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-yl]amino}propyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.857217
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.31397825
• LogD (pH = 7.4): 0.3140915
• Log P: 0.3140931
• Molar Refractivity: 106.9302 cm^3
• Polarizability: 40.69519 Å^3
• Polar Surface Area: 98.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.46
• LOG S: -2.81
• Polar Surface Area: 98.7 Å^2
• Rotatable Bonds: 6