6-(4-methylpiperazin-1-yl)-N4-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}pyrimidine-2,4-diamine

• ChemBase ID: 745834
• Molecular Formular: C15H24N8S
• Molecular Mass: 348.46966
• Monoisotopic Mass: 348.18446381
• SMILES: n1c(N2CCN(CC2)C)cc(nc1N)NCc1c(nns1)C(C)C
• Canonical SMILES: CN1CCN(CC1)c1cc(NCc2snnc2C(C)C)nc(n1)N
• InChI: InChI=1S/C15H24N8S/c1-10(2)14-11(24-21-20-14)9-17-12-8-13(19-15(16)18-12)23-6-4-22(3)5-7-23/h8,10H,4-7,9H2,1-3H3,(H3,16,17,18,19)
• InChIKey: OBLOSCTUYHMREX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methylpiperazin-1-yl)-N4-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
• Synonyms: N~4~-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.033163
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.65885144
• LogD (pH = 7.4): 1.9600996
• Log P: 2.3369946
• Molar Refractivity: 101.1558 cm^3
• Polarizability: 35.80278 Å^3
• Polar Surface Area: 96.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.95
• LOG S: -1.54
• Polar Surface Area: 96.09 Å^2
• Rotatable Bonds: 5