N4-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-methylpyrimidine-2,4-diamine

• ChemBase ID: 853551
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: n1c(c(cnc1N)C)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: Nc1ncc(c(n1)NC1CCOC2(C1)CCOCC2)C
• InChI: InChI=1S/C14H22N4O2/c1-10-9-16-13(15)18-12(10)17-11-2-5-20-14(8-11)3-6-19-7-4-14/h9,11H,2-8H2,1H3,(H3,15,16,17,18)
• InChIKey: ZRWPKEAKNLGMME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-methylpyrimidine-2,4-diamine
• Synonyms: N~4~-1,9-dioxaspiro[5.5]undec-4-yl-5-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.643751
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9473199
• LogD (pH = 7.4): 0.12903725
• Log P: 0.32639349
• Molar Refractivity: 79.7578 cm^3
• Polarizability: 29.10786 Å^3
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.41
• LOG S: -2.14
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 2