9-(6-aminopyrimidin-4-yl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 733233
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(c1cc(ncn1)N)CC2)C
• Canonical SMILES: O=C1N(C)CC2(CC1c1ccccc1)CCN(CC2)c1ncnc(c1)N
• InChI: InChI=1S/C20H25N5O/c1-24-13-20(12-16(19(24)26)15-5-3-2-4-6-15)7-9-25(10-8-20)18-11-17(21)22-14-23-18/h2-6,11,14,16H,7-10,12-13H2,1H3,(H2,21,22,23)
• InChIKey: PWIFOVPWVMWTSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(6-aminopyrimidin-4-yl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(6-aminopyrimidin-4-yl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(6-amino-4-pyrimidinyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5394405
• LogD (pH = 7.4): 1.8614097
• Log P: 2.079102
• Molar Refractivity: 104.3099 cm^3
• Polarizability: 38.568222 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.01
• LOG S: -3.48
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2