2-(5-{2-amino-6-[(4-methylphenyl)sulfanyl]pyrimidin-4-yl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol

• ChemBase ID: 376193
• Molecular Formular: C18H20N6OS
• Molecular Mass: 368.456
• Monoisotopic Mass: 368.14193029
• SMILES: c12c(CN(c3nc(nc(c3)Sc3ccc(cc3)C)N)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nc(N)nc(c1)Sc1ccc(cc1)C
• InChI: InChI=1S/C18H20N6OS/c1-12-2-4-14(5-3-12)26-17-8-16(21-18(19)22-17)23-10-13-9-20-24(6-7-25)15(13)11-23/h2-5,8-9,25H,6-7,10-11H2,1H3,(H2,19,21,22)
• InChIKey: WZJIHMKYYYJXLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{2-amino-6-[(4-methylphenyl)sulfanyl]pyrimidin-4-yl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(5-{2-amino-6-[(4-methylphenyl)sulfanyl]pyrimidin-4-yl}-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethanol
• Synonyms: 2-[5-{2-amino-6-[(4-methylphenyl)thio]pyrimidin-4-yl}-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.360967
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0423627
• LogD (pH = 7.4): 2.982356
• Log P: 3.0321848
• Molar Refractivity: 118.39 cm^3
• Polarizability: 38.799618 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.55
• LOG S: -4.06
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 5