3-(2,1,3-benzothiadiazol-5-ylmethyl)-3H,4H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 717378
• Molecular Formular: C14H9N5OS
• Molecular Mass: 295.31916
• Monoisotopic Mass: 295.05278093
• SMILES: n1(c(=O)c2c(nc1)cncc2)Cc1cc2c(nsn2)cc1
• Canonical SMILES: O=c1n(cnc2c1ccnc2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C14H9N5OS/c20-14-10-3-4-15-6-13(10)16-8-19(14)7-9-1-2-11-12(5-9)18-21-17-11/h1-6,8H,7H2
• InChIKey: QCKDGPUOPAHNMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,1,3-benzothiadiazol-5-ylmethyl)-3H,4H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(2,1,3-benzothiadiazol-5-ylmethyl)pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 3-(2,1,3-benzothiadiazol-5-ylmethyl)pyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5983611
• LogD (pH = 7.4): 1.5988414
• Log P: 1.5988476
• Molar Refractivity: 80.7342 cm^3
• Polarizability: 29.994534 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.04
• LOG S: -2.24
• Polar Surface Area: 73.56 Å^2
• Rotatable Bonds: 2