9-[4-methyl-6-(methylamino)pyrimidin-2-yl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 349740
• Molecular Formular: C22H30N6O
• Molecular Mass: 394.5132
• Monoisotopic Mass: 394.24810961
• SMILES: c1(nc(cc(n1)C)NC)N1CCC2(CN(C(=O)CC2)CCc2ncccc2)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C22H30N6O/c1-17-15-19(23-2)26-21(25-17)27-13-9-22(10-14-27)8-6-20(29)28(16-22)12-7-18-5-3-4-11-24-18/h3-5,11,15H,6-10,12-14,16H2,1-2H3,(H,23,25,26)
• InChIKey: VUGCZYWXBSYPOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[4-methyl-6-(methylamino)pyrimidin-2-yl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[4-methyl-6-(methylamino)pyrimidin-2-yl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[4-methyl-6-(methylamino)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): -0.0814809
• LogD (pH = 7.4): 1.2142643
• Log P: 1.7449998
• Molar Refractivity: 115.9907 cm^3
• Polarizability: 43.123707 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: 3.31
• LOG S: -3.6
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5