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

• ChemBase ID: 350484
• Molecular Formular: C16H15N7S
• Molecular Mass: 337.4022
• Monoisotopic Mass: 337.11096452
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCc1nc(n[nH]1)c1ccncc1
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C16H15N7S/c1-9-10(2)24-16-13(9)15(19-8-20-16)18-7-12-21-14(23-22-12)11-3-5-17-6-4-11/h3-6,8H,7H2,1-2H3,(H,18,19,20)(H,21,22,23)
• InChIKey: ANSITCQBOCVMMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.766447
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.1955662
• LogD (pH = 7.4): 3.0567682
• Log P: 3.2070405
• Molar Refractivity: 106.6751 cm^3
• Polarizability: 35.45153 Å^3
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.42
• LOG S: -3.73
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 4