5-ethyl-N4-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}pyrimidine-2,4-diamine

• ChemBase ID: 755696
• Molecular Formular: C12H18N6S
• Molecular Mass: 278.37652
• Monoisotopic Mass: 278.13136561
• SMILES: n1c(c(cnc1N)CC)NCc1c(nns1)C(C)C
• Canonical SMILES: CCc1cnc(nc1NCc1snnc1C(C)C)N
• InChI: InChI=1S/C12H18N6S/c1-4-8-5-15-12(13)16-11(8)14-6-9-10(7(2)3)17-18-19-9/h5,7H,4,6H2,1-3H3,(H3,13,14,15,16)
• InChIKey: SVXXVYUCVFLMBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N4-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-ethyl-N4-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]pyrimidine-2,4-diamine
• Synonyms: 5-ethyl-N~4~-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.553862
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4960303
• LogD (pH = 7.4): 2.5701082
• Log P: 2.7453637
• Molar Refractivity: 80.0058 cm^3
• Polarizability: 28.26579 Å^3
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.09
• LOG S: -2.59
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 5