8-(4-aminopyrimidin-2-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 561070
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: c1(nc(ccn1)N)N1CC2(CN(C(=O)CC2)Cc2ncccc2)CCC1
• Canonical SMILES: Nc1ccnc(n1)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C19H24N6O/c20-16-6-10-22-18(23-16)24-11-3-7-19(13-24)8-5-17(26)25(14-19)12-15-4-1-2-9-21-15/h1-2,4,6,9-10H,3,5,7-8,11-14H2,(H2,20,22,23)
• InChIKey: ZQONHQSFTCZOIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-aminopyrimidin-2-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(4-aminopyrimidin-2-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(4-amino-2-pyrimidinyl)-2-(2-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -1.87

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.04929476
• LogD (pH = 7.4): 1.0440353
• Log P: 1.2308203
• Molar Refractivity: 101.0524 cm^3
• Polarizability: 37.681805 Å^3
• Polar Surface Area: 88.24 Å^2