2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase ID: 530091
• Molecular Formular: C17H22N6O2S
• Molecular Mass: 374.46058
• Monoisotopic Mass: 374.15249497
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)CSc1oc(nn1)C)CC2)N1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N1CCCC1)C)CSc1nnc(o1)C
• InChI: InChI=1S/C17H22N6O2S/c1-11-18-14-9-23(15(24)10-26-17-21-20-12(2)25-17)8-5-13(14)16(19-11)22-6-3-4-7-22/h3-10H2,1-2H3
• InChIKey: FYPGUMCWBWQVST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• Synonyms: 2-methyl-7-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-4-pyrrolidin-1-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.646053
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.83065176
• LogD (pH = 7.4): 1.0038097
• Log P: 1.0065342
• Molar Refractivity: 102.4761 cm^3
• Polarizability: 37.38992 Å^3
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.29
• LOG S: -3.49
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 4