2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]acetamide

• ChemBase ID: 315938
• Molecular Formular: C15H21N7O
• Molecular Mass: 315.37354
• Monoisotopic Mass: 315.18075833
• SMILES: n1(c(cc(n1)C)N)CC(=O)NC1CN(c2nccnc2)CCC1
• Canonical SMILES: O=C(Cn1nc(cc1N)C)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C15H21N7O/c1-11-7-13(16)22(20-11)10-15(23)19-12-3-2-6-21(9-12)14-8-17-4-5-18-14/h4-5,7-8,12H,2-3,6,9-10,16H2,1H3,(H,19,23)
• InChIKey: ADQXIROQRDMMDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]acetamide
• IUPAC Traditional name: 2-(5-amino-3-methylpyrazol-1-yl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]acetamide
• Synonyms: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-(1-pyrazin-2-ylpiperidin-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.670343
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8009604
• LogD (pH = 7.4): -0.7782969
• Log P: -0.7780002
• Molar Refractivity: 98.0386 cm^3
• Polarizability: 32.383232 Å^3
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.35
• LOG S: -3.11
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 4