5-({2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)pyrimidin-2-amine

• ChemBase ID: 479678
• Molecular Formular: C22H31N5
• Molecular Mass: 365.51504
• Monoisotopic Mass: 365.25794602
• SMILES: c1(ncc(CN2CCC3(CC(CN(C3)CC)c3ccccc3)CC2)cn1)N
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)Cc1cnc(nc1)N)c1ccccc1
• InChI: InChI=1S/C22H31N5/c1-2-26-16-20(19-6-4-3-5-7-19)12-22(17-26)8-10-27(11-9-22)15-18-13-24-21(23)25-14-18/h3-7,13-14,20H,2,8-12,15-17H2,1H3,(H2,23,24,25)
• InChIKey: CHFWGUKYHFJRJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-({2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)pyrimidin-2-amine
• Synonyms: 5-[(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)methyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.580515
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4057658
• LogD (pH = 7.4): -0.6505498
• Log P: 2.5330205
• Molar Refractivity: 112.7632 cm^3
• Polarizability: 42.909283 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -3.15
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 4