2,3-dimethyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 315340
• Molecular Formular: C15H18N4O2S
• Molecular Mass: 318.39402
• Monoisotopic Mass: 318.11504684
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)CCc1c(ncs1)C)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)CCc1scnc1C
• InChI: InChI=1S/C15H18N4O2S/c1-9-13(22-8-16-9)4-5-14(20)19-6-11-12(7-19)17-10(2)18(3)15(11)21/h8H,4-7H2,1-3H3
• InChIKey: PCTVYWNHBCUJRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2,3-dimethyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• Synonyms: 2,3-dimethyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.36007208
• LogD (pH = 7.4): -0.35974124
• Log P: -0.359737
• Molar Refractivity: 84.5386 cm^3
• Polarizability: 31.631405 Å^3
• Polar Surface Area: 65.87 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: 0.65
• LOG S: -2.08
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 3