N,N-bis(propan-2-yl)-2-{thieno[2,3-d]pyrimidin-4-yl}benzamide

• ChemBase ID: 318196
• Molecular Formular: C19H21N3OS
• Molecular Mass: 339.45454
• Monoisotopic Mass: 339.14053331
• SMILES: C(=O)(c1c(c2c3c(ncn2)scc3)cccc1)N(C(C)C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1ccccc1c1ncnc2c1ccs2)C(C)C)C
• InChI: InChI=1S/C19H21N3OS/c1-12(2)22(13(3)4)19(23)15-8-6-5-7-14(15)17-16-9-10-24-18(16)21-11-20-17/h5-13H,1-4H3
• InChIKey: DPPUIIAAZQDABV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-bis(propan-2-yl)-2-{thieno[2,3-d]pyrimidin-4-yl}benzamide
• IUPAC Traditional name: N,N-diisopropyl-2-{thieno[2,3-d]pyrimidin-4-yl}benzamide
• Synonyms: N,N-diisopropyl-2-thieno[2,3-d]pyrimidin-4-ylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1710515
• LogD (pH = 7.4): 4.1710563
• Log P: 4.1710563
• Molar Refractivity: 97.9858 cm^3
• Polarizability: 38.90959 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.2
• LOG S: -4.41
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4