N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 315209
• Molecular Formular: C18H20N6OS
• Molecular Mass: 368.456
• Monoisotopic Mass: 368.14193029
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)NCc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C18H20N6OS/c1-26-11-15-22-16(25-24-15)10-20-18-13-7-8-19-9-14(13)21-17(23-18)12-5-3-2-4-6-12/h2-6,19H,7-11H2,1H3,(H,20,21,23)
• InChIKey: MZTOVFAPGIAMIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.385477
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.52260405
• LogD (pH = 7.4): 2.2780383
• Log P: 3.0774078
• Molar Refractivity: 116.3364 cm^3
• Polarizability: 39.47642 Å^3
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.78
• LOG S: -1.54
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 6