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

• ChemBase ID: 707181
• Molecular Formular: C16H19N7S
• Molecular Mass: 341.43396
• Monoisotopic Mass: 341.14226464
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(c2cc(ncn2)N)CCC1
• Canonical SMILES: Nc1ncnc(c1)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C16H19N7S/c17-14-6-15(20-10-19-14)22-4-1-2-12(7-22)16-18-3-5-23(16)8-13-9-24-11-21-13/h3,5-6,9-12H,1-2,4,7-8H2,(H2,17,19,20)
• InChIKey: ZGCICRCFDQTCDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.81310064
• LogD (pH = 7.4): 1.3195124
• Log P: 1.6363866
• Molar Refractivity: 95.7115 cm^3
• Polarizability: 34.780624 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: 0.27
• LOG S: -3.23
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 4