4-benzyl-3-ethyl-1-{thieno[2,3-d]pyrimidin-4-yl}-1,4-diazepan-5-one

• ChemBase ID: 318107
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: c1(N2CC(N(C(=O)CC2)Cc2ccccc2)CC)c2c(ncn1)scc2
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)c1ncnc2c1ccs2
• InChI: InChI=1S/C20H22N4OS/c1-2-16-13-23(19-17-9-11-26-20(17)22-14-21-19)10-8-18(25)24(16)12-15-6-4-3-5-7-15/h3-7,9,11,14,16H,2,8,10,12-13H2,1H3
• InChIKey: NGKUHWWCTYWIOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-{thieno[2,3-d]pyrimidin-4-yl}-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-{thieno[2,3-d]pyrimidin-4-yl}-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8319907
• LogD (pH = 7.4): 3.8430321
• Log P: 3.843175
• Molar Refractivity: 104.7431 cm^3
• Polarizability: 39.994225 Å^3
• Polar Surface Area: 49.33 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: 3.12
• LOG S: -4.54
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4