6-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]-3,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 483381
• Molecular Formular: C16H17N5O3S
• Molecular Mass: 359.40288
• Monoisotopic Mass: 359.10521043
• SMILES: c12c(sc(c1C)C(=O)N1Cc3c(C1)cnn3CCO)ncn(c2=O)C
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1sc2c(c1C)c(=O)n(cn2)C
• InChI: InChI=1S/C16H17N5O3S/c1-9-12-14(17-8-19(2)15(12)23)25-13(9)16(24)20-6-10-5-18-21(3-4-22)11(10)7-20/h5,8,22H,3-4,6-7H2,1-2H3
• InChIKey: WSVFEFSPBGHGMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]-3,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 6-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 6-{[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]carbonyl}-3,5-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394794
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.027915386
• LogD (pH = 7.4): -0.027832456
• Log P: -0.027831394
• Molar Refractivity: 105.9993 cm^3
• Polarizability: 33.848724 Å^3
• Polar Surface Area: 91.03 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: -1.33
• LOG S: -2.0
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 3