N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-amine

• ChemBase ID: 685631
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(c(c(ncn1)NC1CC2(OCC1)CCOCC2)C)Oc1c(nccc1)C
• Canonical SMILES: Cc1c(ncnc1Oc1cccnc1C)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C20H26N4O3/c1-14-18(22-13-23-19(14)27-17-4-3-8-21-15(17)2)24-16-5-9-26-20(12-16)6-10-25-11-7-20/h3-4,8,13,16H,5-7,9-12H2,1-2H3,(H,22,23,24)
• InChIKey: HQNBQCWLEONOBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-amine
• IUPAC Traditional name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-amine
• Synonyms: N-1,9-dioxaspiro[5.5]undec-4-yl-5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.36448
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.214309
• LogD (pH = 7.4): 1.4802499
• Log P: 1.4849758
• Molar Refractivity: 104.1003 cm^3
• Polarizability: 39.158443 Å^3
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.94
• LOG S: -3.35
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 4