N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 488610
• Molecular Formular: C20H34N6O
• Molecular Mass: 374.52356
• Monoisotopic Mass: 374.27940974
• SMILES: n1c(cc(nc1CCCC)C)NCCNC(=O)C1NCC2(C1)CCNCC2
• Canonical SMILES: CCCCc1nc(NCCNC(=O)C2NCC3(C2)CCNCC3)cc(n1)C
• InChI: InChI=1S/C20H34N6O/c1-3-4-5-17-25-15(2)12-18(26-17)22-10-11-23-19(27)16-13-20(14-24-16)6-8-21-9-7-20/h12,16,21,24H,3-11,13-14H2,1-2H3,(H,23,27)(H,22,25,26)
• InChIKey: KKRMMQWEGWUGDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N-{2-[(2-butyl-6-methyl-4-pyrimidinyl)amino]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.295448
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -6.8519363
• LogD (pH = 7.4): -4.141277
• Log P: 1.1840892
• Molar Refractivity: 109.1885 cm^3
• Polarizability: 41.789158 Å^3
• Polar Surface Area: 90.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 1.3
• LOG S: -3.04
• Polar Surface Area: 90.97 Å^2
• Rotatable Bonds: 8