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

• ChemBase ID: 410811
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: n1c2c(nc(c1N1C(c3cc(OC)ccc3)CCC1)NCCOC)non2
• Canonical SMILES: COCCNc1nc2nonc2nc1N1CCCC1c1cccc(c1)OC
• InChI: InChI=1S/C18H22N6O3/c1-25-10-8-19-17-18(21-16-15(20-17)22-27-23-16)24-9-4-7-14(24)12-5-3-6-13(11-12)26-2/h3,5-6,11,14H,4,7-10H2,1-2H3,(H,19,20,22)
• InChIKey: DXARDBYLNHDHKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.860355
• 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: 37.168915 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: -2.65
• Polar Surface Area: 98.43 Å^2
• Rotatable Bonds: 5