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

• ChemBase ID: 439390
• Molecular Formular: C18H29N7O2
• Molecular Mass: 375.46856
• Monoisotopic Mass: 375.2382732
• SMILES: n1c2c(nc(c1N1CCCCC1)N(CC1CN(CC1)CCOC)C)non2
• Canonical SMILES: COCCN1CCC(C1)CN(c1nc2nonc2nc1N1CCCCC1)C
• InChI: InChI=1S/C18H29N7O2/c1-23(12-14-6-9-24(13-14)10-11-26-2)17-18(25-7-4-3-5-8-25)20-16-15(19-17)21-27-22-16/h14H,3-13H2,1-2H3
• InChIKey: KYOFTDVKKHYNSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -1.2929333
• LogD (pH = 7.4): 0.36062795
• Log P: 1.8307211
• Molar Refractivity: 109.2056 cm^3
• Polarizability: 38.73443 Å^3
• Polar Surface Area: 83.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.53
• LOG S: -1.57
• Polar Surface Area: 83.65 Å^2
• Rotatable Bonds: 6