N-(2-hydroxyethyl)-5-{5-methylthieno[2,3-d]pyrimidin-4-yl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 793793
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: c1(nn2c(c1)CN(c1c3c(scc3C)ncn1)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)c1ncnc2c1c(C)cs2
• InChI: InChI=1S/C16H18N6O2S/c1-10-8-25-16-13(10)14(18-9-19-16)21-3-4-22-11(7-21)6-12(20-22)15(24)17-2-5-23/h6,8-9,23H,2-5,7H2,1H3,(H,17,24)
• InChIKey: NVMWGFXHPSPCPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-5-{5-methylthieno[2,3-d]pyrimidin-4-yl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-5-{5-methylthieno[2,3-d]pyrimidin-4-yl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: N-(2-hydroxyethyl)-5-(5-methylthieno[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.018679
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1732292
• LogD (pH = 7.4): 1.1799328
• Log P: 1.1800191
• Molar Refractivity: 107.1182 cm^3
• Polarizability: 35.292435 Å^3
• Polar Surface Area: 96.17 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: 0.95
• LOG S: -2.62
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 4