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

• ChemBase ID: 657226
• Molecular Formular: C17H18N6O2S
• Molecular Mass: 370.42882
• Monoisotopic Mass: 370.12119485
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)CSc1nc3c([nH]1)ccc(c3)C)CC2
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)SCC(=O)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C17H18N6O2S/c1-9-2-3-11-12(6-9)21-17(20-11)26-8-14(24)23-5-4-10-13(7-23)19-16(18)22-15(10)25/h2-3,6H,4-5,7-8H2,1H3,(H,20,21)(H3,18,19,22,25)
• InChIKey: LJSFRWBKXQUHIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-amino-7-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-amino-7-{[(5-methyl-1H-benzimidazol-2-yl)thio]acetyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 99.9652 cm^3
• Polarizability: 38.64109 Å^3
• Polar Surface Area: 116.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.069718
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.63755983
• LogD (pH = 7.4): 0.6937164
• Log P: 0.70274603

供应商提供(Chembridge)

• Polar Surface Area: 120.76 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 3
• Log P: 2.37
• LOG S: -3.92