7-[2-(1,3-benzoxazol-2-ylsulfanyl)butanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 445236
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)C(Sc1nc3c(o1)cccc3)CC)CC2
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)nc[nH]c2=O)Sc1nc2c(o1)cccc2
• InChI: InChI=1S/C18H18N4O3S/c1-2-15(26-18-21-12-5-3-4-6-14(12)25-18)17(24)22-8-7-11-13(9-22)19-10-20-16(11)23/h3-6,10,15H,2,7-9H2,1H3,(H,19,20,23)
• InChIKey: XQBXOPAOGXBRIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(1,3-benzoxazol-2-ylsulfanyl)butanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-[2-(1,3-benzoxazol-2-ylsulfanyl)butanoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-[2-(1,3-benzoxazol-2-ylthio)butanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.365082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.568595
• LogD (pH = 7.4): 1.564508
• Log P: 1.5686529
• Molar Refractivity: 98.4072 cm^3
• Polarizability: 38.62466 Å^3
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.78
• LOG S: -4.28
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 4