1-(4-{[2-(ethylsulfanyl)ethyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase ID: 401400
• Molecular Formular: C18H23N5OS
• Molecular Mass: 357.47312
• Monoisotopic Mass: 357.16233138
• SMILES: n1c(nc2c(c1NCCSCC)CCN(C2)C(=O)C)c1ncccc1
• Canonical SMILES: CCSCCNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C18H23N5OS/c1-3-25-11-9-20-17-14-7-10-23(13(2)24)12-16(14)21-18(22-17)15-6-4-5-8-19-15/h4-6,8H,3,7,9-12H2,1-2H3,(H,20,21,22)
• InChIKey: HZFGHUNKTGVJDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[2-(ethylsulfanyl)ethyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[2-(ethylsulfanyl)ethyl]amino}-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• Synonyms: 7-acetyl-N-[2-(ethylthio)ethyl]-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.192787
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1496813
• LogD (pH = 7.4): 2.1512346
• Log P: 2.1512544
• Molar Refractivity: 113.6368 cm^3
• Polarizability: 39.1709 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -2.78
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6