8-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 606112
• Molecular Formular: C20H27N7O
• Molecular Mass: 381.47468
• Monoisotopic Mass: 381.22770852
• SMILES: c1(nc(nc(n1)CN1CCC2(CN(C(=O)C2)C)CC1)N)Nc1cc(ccc1)C
• Canonical SMILES: Nc1nc(CN2CCC3(CC2)CN(C(=O)C3)C)nc(n1)Nc1cccc(c1)C
• InChI: InChI=1S/C20H27N7O/c1-14-4-3-5-15(10-14)22-19-24-16(23-18(21)25-19)12-27-8-6-20(7-9-27)11-17(28)26(2)13-20/h3-5,10H,6-9,11-13H2,1-2H3,(H3,21,22,23,24,25)
• InChIKey: JSAFKQXVXRRUPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.808203
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.329375
• LogD (pH = 7.4): 1.998673
• Log P: 2.0195038
• Molar Refractivity: 111.2559 cm^3
• Polarizability: 40.98193 Å^3
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.71
• LOG S: -2.59
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 4