4-methyl-6-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-2-yl]pyrimidin-2-amine

• ChemBase ID: 536042
• Molecular Formular: C21H29N5
• Molecular Mass: 351.48846
• Monoisotopic Mass: 351.24229595
• SMILES: n1c(N2CC3(CN(CCc4ccccc4)CCC3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC2(C1)CCCN(C2)CCc1ccccc1
• InChI: InChI=1S/C21H29N5/c1-17-14-19(24-20(22)23-17)26-13-10-21(16-26)9-5-11-25(15-21)12-8-18-6-3-2-4-7-18/h2-4,6-7,14H,5,8-13,15-16H2,1H3,(H2,22,23,24)
• InChIKey: HUNKIIULGISTLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-2-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-methyl-6-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-2-yl]pyrimidin-2-amine
• Synonyms: 4-methyl-6-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]dec-2-yl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.021883
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8285371
• LogD (pH = 7.4): 0.7640137
• Log P: 3.2943838
• Molar Refractivity: 108.8515 cm^3
• Polarizability: 40.589638 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: 3
• H Donor: 1
• Log P: 3.4
• LOG S: -3.66
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 4