N-methyl-4-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-1,3-thiazol-2-amine

• ChemBase ID: 735384
• Molecular Formular: C15H23N5S
• Molecular Mass: 305.44162
• Monoisotopic Mass: 305.16741676
• SMILES: n1c(scc1CN1C(CCn2nccc2)CCCC1)NC
• Canonical SMILES: CNc1scc(n1)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C15H23N5S/c1-16-15-18-13(12-21-15)11-19-8-3-2-5-14(19)6-10-20-9-4-7-17-20/h4,7,9,12,14H,2-3,5-6,8,10-11H2,1H3,(H,16,18)
• InChIKey: SEMMZRVNHQVSQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: N-methyl-4-({2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-1,3-thiazol-2-amine
• Synonyms: N-methyl-4-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}methyl)-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.687521
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29839823
• LogD (pH = 7.4): 1.4398434
• Log P: 2.0116093
• Molar Refractivity: 98.624 cm^3
• Polarizability: 32.930202 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.31
• LOG S: -1.54
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6