N-(2-methoxyethyl)-6-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 457060
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: n1c2c(nc(c1N1C(c3c(OC)cccc3)CCC1)NCCOC)non2
• Canonical SMILES: COCCNc1nc2nonc2nc1N1CCCC1c1ccccc1OC
• InChI: InChI=1S/C18H22N6O3/c1-25-11-9-19-17-18(21-16-15(20-17)22-27-23-16)24-10-5-7-13(24)12-6-3-4-8-14(12)26-2/h3-4,6,8,13H,5,7,9-11H2,1-2H3,(H,19,20,22)
• InChIKey: AZXPAUZBULMGEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-6-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: N-(2-methoxyethyl)-6-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: N-(2-methoxyethyl)-6-[2-(2-methoxyphenyl)-1-pyrrolidinyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.859856
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.2930608
• LogD (pH = 7.4): 2.2930608
• Log P: 2.2930608
• Molar Refractivity: 105.5465 cm^3
• Polarizability: 37.169132 Å^3
• Polar Surface Area: 98.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.8
• LOG S: -2.59
• Polar Surface Area: 98.43 Å^2
• Rotatable Bonds: 5