9-(2-amino-6-methylpyrimidin-4-yl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 655168
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CCc3ccncc3)CC2)cc(nc1N)C
• Canonical SMILES: O=C1CCC2(CN1CCc1ccncc1)CCN(CC2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C21H28N6O/c1-16-14-18(25-20(22)24-16)26-12-7-21(8-13-26)6-2-19(28)27(15-21)11-5-17-3-9-23-10-4-17/h3-4,9-10,14H,2,5-8,11-13,15H2,1H3,(H2,22,24,25)
• InChIKey: DLNKUGVNWMUSLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-amino-6-methylpyrimidin-4-yl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(2-amino-6-methylpyrimidin-4-yl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(2-amino-6-methylpyrimidin-4-yl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.022741
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.54548097
• LogD (pH = 7.4): 0.7035836
• Log P: 1.4134723
• Molar Refractivity: 111.0751 cm^3
• Polarizability: 41.283497 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.58
• LOG S: -2.02
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 4