2-(4-{5-methylthieno[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)-N-(2-propyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase ID: 858023
• Molecular Formular: C17H18N8OS
• Molecular Mass: 382.44282
• Monoisotopic Mass: 382.13242824
• SMILES: c1(c2c3c(scc3C)ncn2)cn(nc1)CC(=O)Nc1nn(nc1)CCC
• Canonical SMILES: CCCn1ncc(n1)NC(=O)Cn1ncc(c1)c1ncnc2c1c(C)cs2
• InChI: InChI=1S/C17H18N8OS/c1-3-4-25-21-6-13(23-25)22-14(26)8-24-7-12(5-20-24)16-15-11(2)9-27-17(15)19-10-18-16/h5-7,9-10H,3-4,8H2,1-2H3,(H,22,23,26)
• InChIKey: QRVOJNXMMMNRJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{5-methylthieno[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)-N-(2-propyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC Traditional name: 2-(4-{5-methylthieno[2,3-d]pyrimidin-4-yl}pyrazol-1-yl)-N-(2-propyl-1,2,3-triazol-4-yl)acetamide
• Synonyms: 2-[4-(5-methylthieno[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(2-propyl-2H-1,2,3-triazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.826721
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.405782
• LogD (pH = 7.4): 2.4056578
• Log P: 2.4058125
• Molar Refractivity: 126.5038 cm^3
• Polarizability: 39.443047 Å^3
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.04
• LOG S: -3.73
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 6