5,6-dimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 457359
• Molecular Formular: C14H18N6S
• Molecular Mass: 302.39792
• Monoisotopic Mass: 302.13136561
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C14H18N6S/c1-4-5-20-8-18-19-11(20)6-15-13-12-9(2)10(3)21-14(12)17-7-16-13/h7-8H,4-6H2,1-3H3,(H,15,16,17)
• InChIKey: FBOLLDZVFGPIGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 5,6-dimethyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• Synonyms: 5,6-dimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.91
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3333445
• LogD (pH = 7.4): 2.3413613
• Log P: 2.3414645
• Molar Refractivity: 87.8997 cm^3
• Polarizability: 31.537136 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -2.94
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5