3-methyl-5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 720136
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c1(=O)n(c2c(o1)ccc(C(=O)N1Cc3c(nc(nc3)CC(C)C)C1)c2)C
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1ccc2c(c1)n(C)c(=O)o2)C
• InChI: InChI=1S/C19H20N4O3/c1-11(2)6-17-20-8-13-9-23(10-14(13)21-17)18(24)12-4-5-16-15(7-12)22(3)19(25)26-16/h4-5,7-8,11H,6,9-10H2,1-3H3
• InChIKey: OVYFCDTYHLEDEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-methyl-5-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1,3-benzoxazol-2-one
• Synonyms: 5-[(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-3-methyl-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9179348
• LogD (pH = 7.4): 1.9180009
• Log P: 1.9180018
• Molar Refractivity: 95.9621 cm^3
• Polarizability: 36.05554 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.03
• LOG S: -3.1
• Polar Surface Area: 81.23 Å^2
• Rotatable Bonds: 3