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

• ChemBase ID: 517720
• Molecular Formular: C11H15N5S
• Molecular Mass: 249.3353
• Monoisotopic Mass: 249.10481651
• SMILES: c1(c(nns1)C)CN(c1ncc(cn1)CC)C
• Canonical SMILES: CCc1cnc(nc1)N(Cc1snnc1C)C
• InChI: InChI=1S/C11H15N5S/c1-4-9-5-12-11(13-6-9)16(3)7-10-8(2)14-15-17-10/h5-6H,4,7H2,1-3H3
• InChIKey: JNYANBJBKXOKCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3703072
• LogD (pH = 7.4): 2.3715596
• Log P: 2.3715758
• Molar Refractivity: 70.0253 cm^3
• Polarizability: 25.280142 Å^3
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.87
• LOG S: -3.47
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 4