N4-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(methylsulfanyl)pyrimidine-4,6-diamine

• ChemBase ID: 477973
• Molecular Formular: C14H22N4O2S
• Molecular Mass: 310.41508
• Monoisotopic Mass: 310.14634696
• SMILES: n1c(nc(cc1NC1CC2(OCC1)CCOCC2)N)SC
• Canonical SMILES: CSc1nc(NC2CCOC3(C2)CCOCC3)cc(n1)N
• InChI: InChI=1S/C14H22N4O2S/c1-21-13-17-11(15)8-12(18-13)16-10-2-5-20-14(9-10)3-6-19-7-4-14/h8,10H,2-7,9H2,1H3,(H3,15,16,17,18)
• InChIKey: DTODMHFMEWIQOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(methylsulfanyl)pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(methylsulfanyl)pyrimidine-4,6-diamine
• Synonyms: N-1,9-dioxaspiro[5.5]undec-4-yl-2-(methylthio)pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.57776
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7380874
• LogD (pH = 7.4): 0.5728944
• Log P: 1.0356468
• Molar Refractivity: 87.789 cm^3
• Polarizability: 32.259197 Å^3
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.16
• LOG S: -2.15
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 3