N-(2-hydroxyethyl)-5-{thieno[3,2-d]pyrimidin-4-yl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 507537
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: c1(nn2c(c1)CN(c1c3sccc3ncn1)CCC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CCC2)c1ncnc2c1scc2
• InChI: InChI=1S/C16H18N6O2S/c23-6-3-17-16(24)13-8-11-9-21(4-1-5-22(11)20-13)15-14-12(2-7-25-14)18-10-19-15/h2,7-8,10,23H,1,3-6,9H2,(H,17,24)
• InChIKey: FCGRJEPEYNMHOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-5-{thieno[3,2-d]pyrimidin-4-yl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-5-{thieno[3,2-d]pyrimidin-4-yl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-(2-hydroxyethyl)-5-thieno[3,2-d]pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.020694
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7382986
• LogD (pH = 7.4): 0.7448613
• Log P: 0.7449457
• Molar Refractivity: 106.6178 cm^3
• Polarizability: 36.00479 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: 0.82
• LOG S: -2.51
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 4