3-cyclohexyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 825349
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCCc1n2c(=NCCC2)sc1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C18H25N5OS/c24-17(15-11-21-22-16(15)13-5-2-1-3-6-13)19-9-7-14-12-25-18-20-8-4-10-23(14)18/h11-13H,1-10H2,(H,19,24)(H,21,22)
• InChIKey: ANVMIFACFIKDQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-cyclohexyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-pyrazole-4-carboxamide
• Synonyms: 3-cyclohexyl-N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.339465
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4127592
• LogD (pH = 7.4): 1.6636411
• Log P: 1.7802426
• Molar Refractivity: 103.5575 cm^3
• Polarizability: 38.213295 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.55
• LOG S: -4.0
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 5