N-ethyl-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase ID: 856899
• Molecular Formular: C14H20N6
• Molecular Mass: 272.3488
• Monoisotopic Mass: 272.17494467
• SMILES: c1(nc(ccn1)NCC)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: CCNc1ccnc(n1)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C14H20N6/c1-2-15-13-6-7-16-14(18-13)20-9-3-4-11(10-20)12-5-8-17-19-12/h5-8,11H,2-4,9-10H2,1H3,(H,17,19)(H,15,16,18)
• InChIKey: OXEJUBYYPKITAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: N-ethyl-2-[3-(2H-pyrazol-3-yl)piperidin-1-yl]pyrimidin-4-amine
• Synonyms: N-ethyl-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355806
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5032432
• LogD (pH = 7.4): 1.5690671
• Log P: 1.7195863
• Molar Refractivity: 82.6815 cm^3
• Polarizability: 29.302887 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.14
• LOG S: -3.87
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 4