N-(2-hydroxyethyl)-1-(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-3-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 374462
• Molecular Formular: C17H21N7O2S
• Molecular Mass: 387.45934
• Monoisotopic Mass: 387.14774395
• SMILES: c12c(N3CC(n4nnc(c4)C(=O)NCCO)CCC3)ncnc2c(cs1)C
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)c1ncnc2c1scc2C
• InChI: InChI=1S/C17H21N7O2S/c1-11-9-27-15-14(11)19-10-20-16(15)23-5-2-3-12(7-23)24-8-13(21-22-24)17(26)18-4-6-25/h8-10,12,25H,2-7H2,1H3,(H,18,26)
• InChIKey: LESOAYSVGKGRNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-1-(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-3-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-1-(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-3-yl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2-hydroxyethyl)-1-[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.693389
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.6067613
• LogD (pH = 7.4): 1.6117834
• Log P: 1.6118677
• Molar Refractivity: 113.9297 cm^3
• Polarizability: 38.749157 Å^3
• Polar Surface Area: 109.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.69
• LOG S: -2.61
• Polar Surface Area: 109.06 Å^2
• Rotatable Bonds: 5