7-(2-amino-1,3-benzothiazole-5-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 836674
• Molecular Formular: C15H13N5O2S
• Molecular Mass: 327.36102
• Monoisotopic Mass: 327.07899568
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)c1cc3nc(sc3cc1)N)CC2
• Canonical SMILES: Nc1sc2c(n1)cc(cc2)C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C15H13N5O2S/c16-15-19-10-5-8(1-2-12(10)23-15)14(22)20-4-3-9-11(6-20)17-7-18-13(9)21/h1-2,5,7H,3-4,6H2,(H2,16,19)(H,17,18,21)
• InChIKey: OMNZNAYMFSKVNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-amino-1,3-benzothiazole-5-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-(2-amino-1,3-benzothiazole-5-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-[(2-amino-1,3-benzothiazol-5-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.365078
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2990532
• LogD (pH = 7.4): 0.3005464
• Log P: 0.304763
• Molar Refractivity: 86.7604 cm^3
• Polarizability: 32.751377 Å^3
• Polar Surface Area: 100.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.53
• LOG S: -2.44
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 1