4-{4-[3-(propoxymethyl)pyrrolidin-1-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl}pyridine

• ChemBase ID: 347395
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)N1CC(CC1)COCCC
• Canonical SMILES: CCCOCC1CCN(C1)c1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C19H25N5O/c1-2-9-25-13-14-5-8-24(12-14)19-16-10-21-11-17(16)22-18(23-19)15-3-6-20-7-4-15/h3-4,6-7,14,21H,2,5,8-13H2,1H3
• InChIKey: YUEDZVUJPIKLSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[3-(propoxymethyl)pyrrolidin-1-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl}pyridine
• IUPAC Traditional name: 4-{4-[3-(propoxymethyl)pyrrolidin-1-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl}pyridine
• Synonyms: 4-[3-(propoxymethyl)-1-pyrrolidinyl]-2-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.116301626
• LogD (pH = 7.4): 1.8021864
• Log P: 2.2443836
• Molar Refractivity: 109.8653 cm^3
• Polarizability: 38.224552 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.42
• LOG S: -1.03
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 6