4-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-N,6-dimethylpyrimidin-2-amine

• ChemBase ID: 328090
• Molecular Formular: C23H33N5
• Molecular Mass: 379.54162
• Monoisotopic Mass: 379.27359608
• SMILES: n1c(N2CCC3(CC(CN(C3)CC)c3ccccc3)CC2)cc(nc1NC)C
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)c1cc(C)nc(n1)NC)c1ccccc1
• InChI: InChI=1S/C23H33N5/c1-4-27-16-20(19-8-6-5-7-9-19)15-23(17-27)10-12-28(13-11-23)21-14-18(2)25-22(24-3)26-21/h5-9,14,20H,4,10-13,15-17H2,1-3H3,(H,24,25,26)
• InChIKey: VOBRQEQQYJVEND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-N,6-dimethylpyrimidin-2-amine
• IUPAC Traditional name: 4-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-N,6-dimethylpyrimidin-2-amine
• Synonyms: 4-(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-N,6-dimethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.997744
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5095577
• LogD (pH = 7.4): 0.7633527
• Log P: 3.7271993
• Molar Refractivity: 119.0475 cm^3
• Polarizability: 44.27735 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.68
• LOG S: -4.1
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 4