7-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 458233
• Molecular Formular: C16H18N4O2S
• Molecular Mass: 330.40472
• Monoisotopic Mass: 330.11504684
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)c1sc(cc1)C1NCCC1)CC2
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C16H18N4O2S/c21-15-10-5-7-20(8-12(10)18-9-19-15)16(22)14-4-3-13(23-14)11-2-1-6-17-11/h3-4,9,11,17H,1-2,5-8H2,(H,18,19,21)
• InChIKey: JXNUQDQYBFXNAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-[(5-pyrrolidin-2-yl-2-thienyl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101048
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7777257
• LogD (pH = 7.4): -1.6072196
• Log P: -0.29335698
• Molar Refractivity: 88.6492 cm^3
• Polarizability: 33.173676 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.33
• LOG S: -2.64
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2