1,9-dimethyl-4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 448464
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C18H26N6O/c1-14-15(12-19-16-4-7-20-24(14)16)17(25)23-11-10-22(3)18(13-23)5-8-21(2)9-6-18/h4,7,12H,5-6,8-11,13H2,1-3H3
• InChIKey: GKLRZWWHTUIQPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-dimethyl-4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 1,9-dimethyl-4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 1,9-dimethyl-4-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.769483
• LogD (pH = 7.4): -1.6358192
• Log P: -0.05177921
• Molar Refractivity: 109.1859 cm^3
• Polarizability: 37.00409 Å^3
• Polar Surface Area: 56.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.54
• LOG S: -2.16
• Polar Surface Area: 56.98 Å^2
• Rotatable Bonds: 1