2-[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-2-azaspiro[4.4]nonane

• ChemBase ID: 397107
• Molecular Formular: C16H21N5
• Molecular Mass: 283.37144
• Monoisotopic Mass: 283.1796957
• SMILES: c1(cn(nc1)C)c1nc(N2CC3(CC2)CCCC3)ncc1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)N1CCC2(C1)CCCC2
• InChI: InChI=1S/C16H21N5/c1-20-11-13(10-18-20)14-4-8-17-15(19-14)21-9-7-16(12-21)5-2-3-6-16/h4,8,10-11H,2-3,5-7,9,12H2,1H3
• InChIKey: VGPYGQAIUQVWRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-2-azaspiro[4.4]nonane
• IUPAC Traditional name: 2-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-azaspiro[4.4]nonane
• Synonyms: 2-[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-2-azaspiro[4.4]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8700957
• LogD (pH = 7.4): 2.8716636
• Log P: 2.8716836
• Molar Refractivity: 94.575 cm^3
• Polarizability: 32.48565 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.07
• LOG S: -3.89
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 2