N2-(3-methylphenyl)-6-{2-oxa-7-azaspiro[4.5]decan-7-ylmethyl}-1,3,5-triazine-2,4-diamine

• ChemBase ID: 319334
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c1(nc(nc(n1)CN1CC2(COCC2)CCC1)N)Nc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Nc1nc(CN2CCCC3(C2)COCC3)nc(n1)N
• InChI: InChI=1S/C19H26N6O/c1-14-4-2-5-15(10-14)21-18-23-16(22-17(20)24-18)11-25-8-3-6-19(12-25)7-9-26-13-19/h2,4-5,10H,3,6-9,11-13H2,1H3,(H3,20,21,22,23,24)
• InChIKey: SSYRZSJHXXJHHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-(3-methylphenyl)-6-{2-oxa-7-azaspiro[4.5]decan-7-ylmethyl}-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: N2-(3-methylphenyl)-6-{2-oxa-7-azaspiro[4.5]decan-7-ylmethyl}-1,3,5-triazine-2,4-diamine
• Synonyms: N-(3-methylphenyl)-6-(2-oxa-7-azaspiro[4.5]dec-7-ylmethyl)-1,3,5-triazine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.808202
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.0332084
• LogD (pH = 7.4): 2.8906248
• Log P: 2.9264565
• Molar Refractivity: 104.5008 cm^3
• Polarizability: 38.61801 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 2.07
• LOG S: -3.5