6-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase ID: 369180
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)C2Cc3c(OC2)c(OC)ccc3)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C21H25N3O3/c1-13(2)7-19-22-9-16-10-24(11-17(16)23-19)21(25)15-8-14-5-4-6-18(26-3)20(14)27-12-15/h4-6,9,13,15H,7-8,10-12H2,1-3H3
• InChIKey: AKSMHBOCQBUBKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC Traditional name: 6-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• Synonyms: 2-isobutyl-6-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.722182
• LogD (pH = 7.4): 2.7222483
• Log P: 2.7222493
• Molar Refractivity: 102.3067 cm^3
• Polarizability: 39.415485 Å^3
• Polar Surface Area: 64.55 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: 2.06
• LOG S: -3.64
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 4