6-ethyl-2-methoxy-3-({[2-(methylsulfanyl)pyrimidin-4-yl]amino}methyl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 667100
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1nc(ncc1)SC)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNc1ccnc(n1)SC
• InChI: InChI=1S/C16H19N5O2S/c1-4-21-9-12-11(15(21)22)7-10(14(19-12)23-2)8-18-13-5-6-17-16(20-13)24-3/h5-7H,4,8-9H2,1-3H3,(H,17,18,20)
• InChIKey: MKYKCTUAGKEEHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-methoxy-3-({[2-(methylsulfanyl)pyrimidin-4-yl]amino}methyl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-ethyl-2-methoxy-3-({[2-(methylsulfanyl)pyrimidin-4-yl]amino}methyl)-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-ethyl-2-methoxy-3-({[2-(methylthio)pyrimidin-4-yl]amino}methyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.011327
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.505657
• LogD (pH = 7.4): 1.8480619
• Log P: 1.8550608
• Molar Refractivity: 96.8197 cm^3
• Polarizability: 35.308254 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.96
• LOG S: -3.39
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6