N4-[1-(furan-2-carbonyl)piperidin-3-yl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine

• ChemBase ID: 320584
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: n1c(cc(nc1N)NC1CN(C(=O)c2occc2)CCC1)N1CCOCC1
• Canonical SMILES: Nc1nc(NC2CCCN(C2)C(=O)c2ccco2)cc(n1)N1CCOCC1
• InChI: InChI=1S/C18H24N6O3/c19-18-21-15(11-16(22-18)23-6-9-26-10-7-23)20-13-3-1-5-24(12-13)17(25)14-4-2-8-27-14/h2,4,8,11,13H,1,3,5-7,9-10,12H2,(H3,19,20,21,22)
• InChIKey: HOFKRKIMUGRXSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[1-(furan-2-carbonyl)piperidin-3-yl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[1-(furan-2-carbonyl)piperidin-3-yl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• Synonyms: N~4~-[1-(2-furoyl)piperidin-3-yl]-6-morpholin-4-ylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.041832
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.2683066
• LogD (pH = 7.4): 0.94873226
• Log P: 1.0763566
• Molar Refractivity: 104.2555 cm^3
• Polarizability: 37.14609 Å^3
• Polar Surface Area: 109.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.59
• LOG S: -3.27
• Polar Surface Area: 109.75 Å^2
• Rotatable Bonds: 4