6-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 667767
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)c1cc(CCC(O)(C)C)ccc1)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H25N3O3/c1-13-21-17-12-23(11-16(17)19(25)22(13)4)18(24)15-7-5-6-14(10-15)8-9-20(2,3)26/h5-7,10,26H,8-9,11-12H2,1-4H3
• InChIKey: DHQFRYQFXCYALA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 6-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• Synonyms: 6-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.95595556
• LogD (pH = 7.4): 0.9559583
• Log P: 0.95595837
• Molar Refractivity: 101.3771 cm^3
• Polarizability: 37.889366 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.81
• LOG S: -2.48
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4