2-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine

• ChemBase ID: 509185
• Molecular Formular: C12H12N6S
• Molecular Mass: 272.32888
• Monoisotopic Mass: 272.08441541
• SMILES: c1(nc(nc2c1cccn2)C)NCc1c(nns1)C
• Canonical SMILES: Cc1nc(NCc2snnc2C)c2c(n1)nccc2
• InChI: InChI=1S/C12H12N6S/c1-7-10(19-18-17-7)6-14-12-9-4-3-5-13-11(9)15-8(2)16-12/h3-5H,6H2,1-2H3,(H,13,14,15,16)
• InChIKey: YUPSTFNDQJCHQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine
• Synonyms: 2-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.744093
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6997544
• LogD (pH = 7.4): 1.69982
• Log P: 1.6998209
• Molar Refractivity: 76.6343 cm^3
• Polarizability: 27.5321 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: 0.79
• LOG S: -2.39
• Polar Surface Area: 76.48 Å^2
• Rotatable Bonds: 3