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

• ChemBase ID: 855153
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: c1(nc(ccn1)NCC)N1CC2(CN(C(=O)CC2)Cc2ncccc2)CCC1
• Canonical SMILES: CCNc1ccnc(n1)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C21H28N6O/c1-2-22-18-8-12-24-20(25-18)26-13-5-9-21(15-26)10-7-19(28)27(16-21)14-17-6-3-4-11-23-17/h3-4,6,8,11-12H,2,5,7,9-10,13-16H2,1H3,(H,22,24,25)
• InChIKey: JUBGUWANPNHFPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.65541583
• LogD (pH = 7.4): 1.7384309
• Log P: 1.8893323
• Molar Refractivity: 111.2944 cm^3
• Polarizability: 41.359512 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -3.2
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5