4-methyl-6-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase ID: 844666
• Molecular Formular: C17H21N7S
• Molecular Mass: 355.46054
• Monoisotopic Mass: 355.15791471
• SMILES: n1c(N2CCC(c3n(Cc4ncsc4)ccn3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H21N7S/c1-12-8-15(22-17(18)21-12)23-5-2-13(3-6-23)16-19-4-7-24(16)9-14-10-25-11-20-14/h4,7-8,10-11,13H,2-3,5-6,9H2,1H3,(H2,18,21,22)
• InChIKey: WWJUUZDHDOFTQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC Traditional name: 4-methyl-6-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-2-amine
• Synonyms: 4-methyl-6-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.022736
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0901046
• LogD (pH = 7.4): 0.862727
• Log P: 1.6961778
• Molar Refractivity: 100.0895 cm^3
• Polarizability: 36.54346 Å^3
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.73
• LOG S: -2.42
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 4