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

• ChemBase ID: 770543
• Molecular Formular: C18H23N5OS
• Molecular Mass: 357.47312
• Monoisotopic Mass: 357.16233138
• SMILES: n1c(nc2c(c1NCCSCC)CCN(C2)C(=O)C)c1ccncc1
• Canonical SMILES: CCSCCNc1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1
• InChI: InChI=1S/C18H23N5OS/c1-3-25-11-9-20-18-15-6-10-23(13(2)24)12-16(15)21-17(22-18)14-4-7-19-8-5-14/h4-5,7-8H,3,6,9-12H2,1-2H3,(H,20,21,22)
• InChIKey: FCMBRQXROKLFQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.460205
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.733116
• LogD (pH = 7.4): 1.7637376
• Log P: 1.7641413
• Molar Refractivity: 114.0088 cm^3
• Polarizability: 39.162567 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: 0.96
• LOG S: -2.63
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6