N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-5-[1-(oxan-2-ylmethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-amine

• ChemBase ID: 635648
• Molecular Formular: C19H26N6OS
• Molecular Mass: 386.51434
• Monoisotopic Mass: 386.18888048
• SMILES: c1(c2nn(cc2)CC2OCCCC2)c(nc(s1)NCc1c(nn(c1)C)C)C
• Canonical SMILES: Cn1nc(c(c1)CNc1nc(c(s1)c1ccn(n1)CC1CCCCO1)C)C
• InChI: InChI=1S/C19H26N6OS/c1-13-15(11-24(3)22-13)10-20-19-21-14(2)18(27-19)17-7-8-25(23-17)12-16-6-4-5-9-26-16/h7-8,11,16H,4-6,9-10,12H2,1-3H3,(H,20,21)
• InChIKey: IBHGZVFNKKEHMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-5-[1-(oxan-2-ylmethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-amine
• IUPAC Traditional name: N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-5-[1-(oxan-2-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine
• Synonyms: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-5-[1-(tetrahydro-2H-pyran-2-ylmethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3869705
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5232973
• LogD (pH = 7.4): 2.524919
• Log P: 2.5249398
• Molar Refractivity: 129.9399 cm^3
• Polarizability: 41.46364 Å^3
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.54
• LOG S: -6.77
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 6