6-(2-aminoethyl)-N,2-dimethyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-4-amine

• ChemBase ID: 337146
• Molecular Formular: C15H23N5S
• Molecular Mass: 305.44162
• Monoisotopic Mass: 305.16741676
• SMILES: n1c(scc1CN(c1nc(nc(c1)CCN)C)C)C(C)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C15H23N5S/c1-10(2)15-19-13(9-21-15)8-20(4)14-7-12(5-6-16)17-11(3)18-14/h7,9-10H,5-6,8,16H2,1-4H3
• InChIKey: AGDZIDZHNUBXAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminoethyl)-N,2-dimethyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-4-amine
• IUPAC Traditional name: 6-(2-aminoethyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,2-dimethylpyrimidin-4-amine
• Synonyms: 6-(2-aminoethyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,2-dimethylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6145337
• LogD (pH = 7.4): 0.5888636
• Log P: 2.7282786
• Molar Refractivity: 87.6803 cm^3
• Polarizability: 33.06437 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.76
• LOG S: -1.92
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 6