2-{2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase ID: 727141
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: n1(c(=O)c2n(cn1)ccc2)CC(=O)N1CCC(CN2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CN1CCOCC1)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C18H25N5O3/c24-17(13-23-18(25)16-2-1-5-22(16)14-19-23)21-6-3-15(4-7-21)12-20-8-10-26-11-9-20/h1-2,5,14-15H,3-4,6-13H2
• InChIKey: MUIQKMWNAZMBAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC Traditional name: 2-{2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}pyrrolo[1,2-d][1,2,4]triazin-1-one
• Synonyms: 2-{2-[4-(4-morpholinylmethyl)-1-piperidinyl]-2-oxoethyl}pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.611287
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.0231786
• LogD (pH = 7.4): -1.278663
• Log P: -0.6831091
• Molar Refractivity: 97.2457 cm^3
• Polarizability: 36.827553 Å^3
• Polar Surface Area: 70.38 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: -2.12
• LOG S: -1.32
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 4