9-[4-(ethylamino)pyrimidin-2-yl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 514666
• Molecular Formular: C22H30N6O
• Molecular Mass: 394.5132
• Monoisotopic Mass: 394.24810961
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CCc3ncccc3)CC2)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C22H30N6O/c1-2-23-19-7-13-25-21(26-19)27-15-10-22(11-16-27)9-6-20(29)28(17-22)14-8-18-5-3-4-12-24-18/h3-5,7,12-13H,2,6,8-11,14-17H2,1H3,(H,23,25,26)
• InChIKey: MCNCABGVPQZXQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7077438
• LogD (pH = 7.4): 1.8175088
• Log P: 1.9704376
• Molar Refractivity: 116.1478 cm^3
• Polarizability: 43.2011 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.38
• LOG S: -3.66
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6