[(5-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}furan-2-yl)methyl]dimethylamine

• ChemBase ID: 826015
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: N1(C(=O)c2oc(cc2)CN(C)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1ccc(o1)CN(C)C
• InChI: InChI=1S/C16H20N4O2/c1-4-15-17-7-11-8-20(10-13(11)18-15)16(21)14-6-5-12(22-14)9-19(2)3/h5-7H,4,8-10H2,1-3H3
• InChIKey: QMBGEUUVDNDGMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}furan-2-yl)methyl]dimethylamine
• IUPAC Traditional name: [(5-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}furan-2-yl)methyl]dimethylamine
• Synonyms: ({5-[(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-2-furyl}methyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0970438
• LogD (pH = 7.4): 0.56840265
• Log P: 0.9582826
• Molar Refractivity: 84.3015 cm^3
• Polarizability: 31.456373 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.18
• LOG S: -2.55
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4