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

• ChemBase ID: 500165
• Molecular Formular: C17H25N7OS
• Molecular Mass: 375.4917
• Monoisotopic Mass: 375.18412946
• SMILES: n1(c(nnc1C)SCCNc1c2c(nc(n1)C)CN(C(=O)C)CC2)CC
• Canonical SMILES: CCn1c(SCCNc2nc(C)nc3c2CCN(C3)C(=O)C)nnc1C
• InChI: InChI=1S/C17H25N7OS/c1-5-24-12(3)21-22-17(24)26-9-7-18-16-14-6-8-23(13(4)25)10-15(14)19-11(2)20-16/h5-10H2,1-4H3,(H,18,19,20)
• InChIKey: GEDBESBEGMQQLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.737253
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.39396617
• LogD (pH = 7.4): 0.6055046
• Log P: 0.6089962
• Molar Refractivity: 107.2367 cm^3
• Polarizability: 38.80933 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.21
• LOG S: -2.97
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 6