2-[(1-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1-oxopropan-2-yl)sulfanyl]-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 543839
• Molecular Formular: C16H19N5O3S
• Molecular Mass: 361.41876
• Monoisotopic Mass: 361.12086049
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)C(Sc1[nH]c(=O)cc(n1)C)C)C)C
• Canonical SMILES: Cc1nc([nH]c(=O)c1)SC(C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C)C
• InChI: InChI=1S/C16H19N5O3S/c1-8-5-13(22)19-16(17-8)25-9(2)14(23)21-6-11-12(7-21)18-10(3)20(4)15(11)24/h5,9H,6-7H2,1-4H3,(H,17,19,22)
• InChIKey: HCMNMGCZZGOVEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1-oxopropan-2-yl)sulfanyl]-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-[(1-{2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1-oxopropan-2-yl)sulfanyl]-6-methyl-3H-pyrimidin-4-one
• Synonyms: 2,3-dimethyl-6-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]propanoyl}-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.695631
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.53582627
• LogD (pH = 7.4): -0.5545269
• Log P: -0.5355791
• Molar Refractivity: 96.6482 cm^3
• Polarizability: 35.782497 Å^3
• Polar Surface Area: 94.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.94
• LOG S: -2.64
• Polar Surface Area: 100.95 Å^2
• Rotatable Bonds: 3