1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase ID: 657222
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: N1(C(=O)C(N2Cc3c(CC2)cccc3)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)C(N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C20H24N4O/c1-3-19-21-10-17-12-24(13-18(17)22-19)20(25)14(2)23-9-8-15-6-4-5-7-16(15)11-23/h4-7,10,14H,3,8-9,11-13H2,1-2H3
• InChIKey: GORSTPYQZGDVBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• Synonyms: 2-[2-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-1-methyl-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8461465
• LogD (pH = 7.4): 2.3303223
• Log P: 2.5380363
• Molar Refractivity: 98.665 cm^3
• Polarizability: 37.661255 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.98
• LOG S: -3.34
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3