N4,N4,N6-trimethyl-N6-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-4,6-diamine

• ChemBase ID: 579842
• Molecular Formular: C14H21N5S
• Molecular Mass: 291.41504
• Monoisotopic Mass: 291.1517667
• SMILES: n1c(scc1CN(c1cc(ncn1)N(C)C)C)C(C)C
• Canonical SMILES: CN(c1ncnc(c1)N(C)C)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C14H21N5S/c1-10(2)14-17-11(8-20-14)7-19(5)13-6-12(18(3)4)15-9-16-13/h6,8-10H,7H2,1-5H3
• InChIKey: HLPAYDLGIOHTPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4,N4,N6-trimethyl-N6-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N4,N6,N6-trimethylpyrimidine-4,6-diamine
• Synonyms: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,N',N'-trimethylpyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9360029
• LogD (pH = 7.4): 3.157165
• Log P: 3.286063
• Molar Refractivity: 85.1474 cm^3
• Polarizability: 30.99349 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.04
• LOG S: -3.92
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 5