5-{[4-(adamantan-1-yl)piperazin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine

• ChemBase ID: 687813
• Molecular Formular: C21H33N5
• Molecular Mass: 355.52022
• Monoisotopic Mass: 355.27359608
• SMILES: C12(N3CCN(Cc4cnc(nc4)N(C)C)CC3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CN(c1ncc(cn1)CN1CCN(CC1)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C21H33N5/c1-24(2)20-22-13-19(14-23-20)15-25-3-5-26(6-4-25)21-10-16-7-17(11-21)9-18(8-16)12-21/h13-14,16-18H,3-12,15H2,1-2H3
• InChIKey: SFTVOISWPPTGHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(adamantan-1-yl)piperazin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• IUPAC Traditional name: 5-{[4-(adamantan-1-yl)piperazin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• Synonyms: 5-{[4-(1-adamantyl)-1-piperazinyl]methyl}-N,N-dimethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7233816
• LogD (pH = 7.4): 0.33181316
• Log P: 2.7164881
• Molar Refractivity: 107.3065 cm^3
• Polarizability: 41.125423 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.66
• LOG S: -3.06
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4