7-{2-[(1,3-benzothiazol-2-yl)amino]acetyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 860562
• Molecular Formular: C16H15N5O2S
• Molecular Mass: 341.3876
• Monoisotopic Mass: 341.09464575
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)CNc1nc3c(s1)cccc3)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)CNc1nc2c(s1)cccc2
• InChI: InChI=1S/C16H15N5O2S/c22-14(7-17-16-20-11-3-1-2-4-13(11)24-16)21-6-5-10-12(8-21)18-9-19-15(10)23/h1-4,9H,5-8H2,(H,17,20)(H,18,19,23)
• InChIKey: KMTHSTWIAICLPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-[(1,3-benzothiazol-2-yl)amino]acetyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-(N-1,3-benzothiazol-2-ylglycyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.364794
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.42409933
• LogD (pH = 7.4): 0.4226853
• Log P: 0.42686749
• Molar Refractivity: 91.0822 cm^3
• Polarizability: 34.79413 Å^3
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.27
• LOG S: -2.77
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 3