5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]-N-(thiolan-3-yl)pyridin-2-amine

• ChemBase ID: 387747
• Molecular Formular: C19H25N5OS
• Molecular Mass: 371.4997
• Monoisotopic Mass: 371.17798145
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(NC2CCSC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CSCC1)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C19H25N5OS/c25-19(16-2-3-18(20-12-16)22-17-6-11-26-14-17)23-9-4-15(5-10-23)13-24-8-1-7-21-24/h1-3,7-8,12,15,17H,4-6,9-11,13-14H2,(H,20,22)
• InChIKey: BMLOTZYQMVKJEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]-N-(thiolan-3-yl)pyridin-2-amine
• IUPAC Traditional name: 5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-N-(thiolan-3-yl)pyridin-2-amine
• Synonyms: 5-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}-N-(tetrahydro-3-thienyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.367357
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3375312
• LogD (pH = 7.4): 1.4542103
• Log P: 1.4559377
• Molar Refractivity: 118.2643 cm^3
• Polarizability: 39.751984 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.33
• LOG S: -5.54
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5