N6-cyclopentyl-N5-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N5-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase ID: 568392
• Molecular Formular: C18H29N7O2
• Molecular Mass: 375.46856
• Monoisotopic Mass: 375.2382732
• SMILES: n1c2c(nc(c1N(CC1CN(CC1)CCOC)C)NC1CCCC1)non2
• Canonical SMILES: COCCN1CCC(C1)CN(c1nc2nonc2nc1NC1CCCC1)C
• InChI: InChI=1S/C18H29N7O2/c1-24(11-13-7-8-25(12-13)9-10-26-2)18-17(19-14-5-3-4-6-14)20-15-16(21-18)23-27-22-15/h13-14H,3-12H2,1-2H3,(H,19,20,22)
• InChIKey: QGTNUGUECDHBTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N6-cyclopentyl-N5-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N5-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC Traditional name: N6-cyclopentyl-N5-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N5-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• Synonyms: N'-cyclopentyl-N-{[1-(2-methoxyethyl)-3-pyrrolidinyl]methyl}-N-methyl[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.577898
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.4255484
• LogD (pH = 7.4): 0.22691537
• Log P: 1.6997911
• Molar Refractivity: 109.242 cm^3
• Polarizability: 38.734734 Å^3
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.76
• LOG S: -2.88
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 7