4,6-dimethyl-1-{3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-oxopropyl}-1,2-dihydropyrimidin-2-one

• ChemBase ID: 608215
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CCn1c(C)cc(nc1=O)C)C
• InChI: InChI=1S/C19H25N5O2/c1-12(2)7-17-20-9-15-10-23(11-16(15)22-17)18(25)5-6-24-14(4)8-13(3)21-19(24)26/h8-9,12H,5-7,10-11H2,1-4H3
• InChIKey: QMITYZNFRVJMBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-1-{3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-oxopropyl}-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4,6-dimethyl-1-{3-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-oxopropyl}pyrimidin-2-one
• Synonyms: 1-[3-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-4,6-dimethylpyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3535788
• LogD (pH = 7.4): 1.353646
• Log P: 1.3536469
• Molar Refractivity: 100.3809 cm^3
• Polarizability: 37.542023 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.07
• LOG S: -3.04
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 5