4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-2-amine

• ChemBase ID: 400364
• Molecular Formular: C15H25N5O
• Molecular Mass: 291.3919
• Monoisotopic Mass: 291.20591045
• SMILES: n1c(N2C[C@@H]3N(C[C@H](C2)CC3)CCOC)cc(nc1N)C
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C15H25N5O/c1-11-7-14(18-15(16)17-11)20-9-12-3-4-13(10-20)19(8-12)5-6-21-2/h7,12-13H,3-6,8-10H2,1-2H3,(H2,16,17,18)/t12-,13-/m1/s1
• InChIKey: BPDAXNBMZHXTFW-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-2-amine
• Synonyms: 4-[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-6-methyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.020023
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.6581542
• LogD (pH = 7.4): -0.7856688
• Log P: 1.1036973
• Molar Refractivity: 85.6173 cm^3
• Polarizability: 31.759045 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.1
• LOG S: -1.26
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 4