4-cyclopentyl-2-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine

• ChemBase ID: 611371
• Molecular Formular: C21H26N6S
• Molecular Mass: 394.53634
• Monoisotopic Mass: 394.19396586
• SMILES: n1(c(ncc1)C1CCN(c2nc(C3CCCC3)ccn2)CC1)Cc1ncsc1
• Canonical SMILES: c1nc(nc(c1)C1CCCC1)N1CCC(CC1)c1nccn1Cc1ncsc1
• InChI: InChI=1S/C21H26N6S/c1-2-4-16(3-1)19-5-8-23-21(25-19)26-10-6-17(7-11-26)20-22-9-12-27(20)13-18-14-28-15-24-18/h5,8-9,12,14-17H,1-4,6-7,10-11,13H2
• InChIKey: YGBNZCFVTKHBNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6467164
• LogD (pH = 7.4): 3.4741251
• Log P: 3.5995798
• Molar Refractivity: 111.6768 cm^3
• Polarizability: 42.02047 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.17
• LOG S: -4.78
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 5