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

• ChemBase ID: 370118
• Molecular Formular: C17H21N7OS
• Molecular Mass: 371.45994
• Monoisotopic Mass: 371.15282933
• SMILES: n1c(N2CC(c3n(Cc4ncsc4)ccn3)CCC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H21N7OS/c1-25-15-7-14(21-17(18)22-15)23-5-2-3-12(8-23)16-19-4-6-24(16)9-13-10-26-11-20-13/h4,6-7,10-12H,2-3,5,8-9H2,1H3,(H2,18,21,22)
• InChIKey: VWBSQIDMCQMFJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.354694
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.07696145
• LogD (pH = 7.4): 1.9363017
• Log P: 2.1575015
• Molar Refractivity: 102.1207 cm^3
• Polarizability: 37.329517 Å^3
• Polar Surface Area: 94.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.1
• LOG S: -2.85
• Polar Surface Area: 94.98 Å^2
• Rotatable Bonds: 5