4-{[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-N-methyl-1,3-thiazol-2-amine

• ChemBase ID: 862957
• Molecular Formular: C17H25N5S
• Molecular Mass: 331.4789
• Monoisotopic Mass: 331.18306683
• SMILES: n1(ncc(c1)C1=CCN(Cc2nc(sc2)NC)CC1)C(C)(C)C
• Canonical SMILES: CNc1scc(n1)CN1CCC(=CC1)c1cnn(c1)C(C)(C)C
• InChI: InChI=1S/C17H25N5S/c1-17(2,3)22-10-14(9-19-22)13-5-7-21(8-6-13)11-15-12-23-16(18-4)20-15/h5,9-10,12H,6-8,11H2,1-4H3,(H,18,20)
• InChIKey: DLNDLKOXWHBHCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-N-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-{[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl}-N-methyl-1,3-thiazol-2-amine
• Synonyms: 4-{[4-(1-tert-butyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]methyl}-N-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.687517
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2367668
• LogD (pH = 7.4): 2.376282
• Log P: 2.4540057
• Molar Refractivity: 109.1446 cm^3
• Polarizability: 36.43822 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.72
• LOG S: -2.93
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 5