7-[2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 360988
• Molecular Formular: C16H15N5O2S2
• Molecular Mass: 373.4526
• Monoisotopic Mass: 373.06671675
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)CSc1c3c(sc(c3)C)ncn1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)CSc1ncnc2c1cc(s2)C
• InChI: InChI=1S/C16H15N5O2S2/c1-9-4-11-15(19-8-20-16(11)25-9)24-6-13(22)21-3-2-10-12(5-21)17-7-18-14(10)23/h4,7-8H,2-3,5-6H2,1H3,(H,17,18,23)
• InChIKey: WJJKSWDGBRIPPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-[2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-{[(6-methylthieno[2,3-d]pyrimidin-4-yl)thio]acetyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.365082
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0067258
• LogD (pH = 7.4): 1.0026464
• Log P: 1.0067915
• Molar Refractivity: 98.5777 cm^3
• Polarizability: 36.964687 Å^3
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.5
• LOG S: -3.2
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 3