N-cyclopentyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 662428
• Molecular Formular: C19H27N7O2
• Molecular Mass: 385.46338
• Monoisotopic Mass: 385.22262314
• SMILES: n1c2c(nc(c1N1CCC(C(=O)N3CCCC3)CC1)NC1CCCC1)non2
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)c1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C19H27N7O2/c27-19(26-9-3-4-10-26)13-7-11-25(12-8-13)18-17(20-14-5-1-2-6-14)21-15-16(22-18)24-28-23-15/h13-14H,1-12H2,(H,20,21,23)
• InChIKey: LWBBOPWJLJQUOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: N-cyclopentyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: N-cyclopentyl-6-[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 17.559368
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.7816889
• LogD (pH = 7.4): 1.7816893
• Log P: 1.7816893
• Molar Refractivity: 110.1677 cm^3
• Polarizability: 38.86531 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: 3.39
• LOG S: -4.37