N,N,4-trimethyl-5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyrimidin-2-amine

• ChemBase ID: 561918
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C18H28N4O/c1-12-14(9-19-16(20-12)21(5)6)15(23)22-11-18(4)8-13(22)7-17(2,3)10-18/h9,13H,7-8,10-11H2,1-6H3/t13-,18-/m1/s1
• InChIKey: QALAVVJKBIFKNF-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,4-trimethyl-5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyrimidin-2-amine
• IUPAC Traditional name: N,N,4-trimethyl-5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyrimidin-2-amine
• Synonyms: N,N,4-trimethyl-5-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]carbonyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 93.1352 cm^3
• Polarizability: 34.92018 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4761696
• LogD (pH = 7.4): 2.4771247
• Log P: 2.4771369

供应商提供(Chembridge)

• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: 3.22
• LOG S: -4.26