4-(4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)-1,4-diazepane-1-carbaldehyde

• ChemBase ID: 342067
• Molecular Formular: C23H27N5O3S
• Molecular Mass: 453.55718
• Monoisotopic Mass: 453.18346075
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)N1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)c1sc2c(c1C)c(NCCc1cccc(c1)OC)ncn2
• InChI: InChI=1S/C23H27N5O3S/c1-16-19-21(24-8-7-17-5-3-6-18(13-17)31-2)25-14-26-22(19)32-20(16)23(30)28-10-4-9-27(15-29)11-12-28/h3,5-6,13-15H,4,7-12H2,1-2H3,(H,24,25,26)
• InChIKey: JPQDQFJGVQNHTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)-1,4-diazepane-1-carbaldehyde
• IUPAC Traditional name: 4-(4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)-1,4-diazepane-1-carbaldehyde
• Synonyms: 4-[(4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)carbonyl]-1,4-diazepane-1-carbaldehyde

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.011185
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2435102
• LogD (pH = 7.4): 2.2450297
• Log P: 2.2450492
• Molar Refractivity: 126.7464 cm^3
• Polarizability: 47.080788 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.24
• LOG S: -3.94
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5