N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 506367
• Molecular Formular: C20H21FN4O
• Molecular Mass: 352.4053432
• Monoisotopic Mass: 352.16993953
• SMILES: c1(nc(nc2c1CNC2)C)NCCC(c1occc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(c1ccco1)CCNc1nc(C)nc2c1CNC2
• InChI: InChI=1S/C20H21FN4O/c1-13-24-18-12-22-11-17(18)20(25-13)23-9-8-16(19-3-2-10-26-19)14-4-6-15(21)7-5-14/h2-7,10,16,22H,8-9,11-12H2,1H3,(H,23,24,25)
• InChIKey: MGLQWAKUGXMZMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[3-(4-fluorophenyl)-3-(2-furyl)propyl]-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.068678
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2784685
• LogD (pH = 7.4): 2.88054
• Log P: 3.1934888
• Molar Refractivity: 100.4309 cm^3
• Polarizability: 37.07068 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.84
• LOG S: -3.19
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 6