N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-methylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase ID: 751965
• Molecular Formular: C15H12N6S
• Molecular Mass: 308.36098
• Monoisotopic Mass: 308.08441541
• SMILES: c1(nc(nc2c1cccn2)C)NCc1cc2c(nsn2)cc1
• Canonical SMILES: Cc1nc(NCc2ccc3c(c2)nsn3)c2c(n1)nccc2
• InChI: InChI=1S/C15H12N6S/c1-9-18-14-11(3-2-6-16-14)15(19-9)17-8-10-4-5-12-13(7-10)21-22-20-12/h2-7H,8H2,1H3,(H,16,17,18,19)
• InChIKey: SRZRXDLQBZYZPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-methylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-methylpyrido[2,3-d]pyrimidin-4-amine
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-methylpyrido[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.500172
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1372921
• LogD (pH = 7.4): 3.1373584
• Log P: 3.1373591
• Molar Refractivity: 88.4431 cm^3
• Polarizability: 33.279934 Å^3
• Polar Surface Area: 76.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.52
• LOG S: -4.3
• Polar Surface Area: 76.48 Å^2
• Rotatable Bonds: 3