N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-methylthieno[3,2-d]pyrimidin-4-amine

• ChemBase ID: 747714
• Molecular Formular: C14H18N6OS
• Molecular Mass: 318.39732
• Monoisotopic Mass: 318.12628023
• SMILES: c12c(nc(nc1ccs2)C)NCCc1n(cnn1)CCOC
• Canonical SMILES: COCCn1cnnc1CCNc1nc(C)nc2c1scc2
• InChI: InChI=1S/C14H18N6OS/c1-10-17-11-4-8-22-13(11)14(18-10)15-5-3-12-19-16-9-20(12)6-7-21-2/h4,8-9H,3,5-7H2,1-2H3,(H,15,17,18)
• InChIKey: BPEKDWLIKQGUKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-methylthieno[3,2-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-2-methylthieno[3,2-d]pyrimidin-4-amine
• Synonyms: N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-methylthieno[3,2-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.955557
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8234385
• LogD (pH = 7.4): 0.91488314
• Log P: 0.9161829
• Molar Refractivity: 88.5723 cm^3
• Polarizability: 32.904514 Å^3
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.94
• LOG S: -3.09
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 7