N,2-dimethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}pyrido[2,3-d]pyrimidin-4-amine

• ChemBase ID: 351930
• Molecular Formular: C18H20N4S
• Molecular Mass: 324.4432
• Monoisotopic Mass: 324.14086766
• SMILES: c1(c2c(nc(n1)C)nccc2)N(CCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCN(c1nc(C)nc2c1cccn2)C
• InChI: InChI=1S/C18H20N4S/c1-13-6-8-15(9-7-13)23-12-11-22(3)18-16-5-4-10-19-17(16)20-14(2)21-18/h4-10H,11-12H2,1-3H3
• InChIKey: VWPFRQDCUQPBMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N,2-dimethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}pyrido[2,3-d]pyrimidin-4-amine
• Synonyms: N,2-dimethyl-N-{2-[(4-methylphenyl)thio]ethyl}pyrido[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6166296
• LogD (pH = 7.4): 4.616681
• Log P: 4.616682
• Molar Refractivity: 99.6752 cm^3
• Polarizability: 37.33282 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.74
• LOG S: -5.51
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 5