3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]propanamide

• ChemBase ID: 484202
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: n1(nc(cc1C)C)CCC(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)c1ncccn1)CCn1nc(cc1C)C
• InChI: InChI=1S/C17H24N6O/c1-13-11-14(2)23(21-13)10-6-16(24)20-15-5-3-9-22(12-15)17-18-7-4-8-19-17/h4,7-8,11,15H,3,5-6,9-10,12H2,1-2H3,(H,20,24)
• InChIKey: ZKCADTWOHKCYAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: 3-(3,5-dimethylpyrazol-1-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]propanamide
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(2-pyrimidinyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1412
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9891698
• LogD (pH = 7.4): 0.9943061
• Log P: 0.9943718
• Molar Refractivity: 104.5446 cm^3
• Polarizability: 34.83227 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -4.8
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5