5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-ylmethyl]-N,N-dimethylpyrimidin-2-amine

• ChemBase ID: 730056
• Molecular Formular: C17H26N4
• Molecular Mass: 286.41514
• Monoisotopic Mass: 286.21574685
• SMILES: c1(ncc(CN2C[C@H]3[C@@H](C2)[C@H]2CC[C@@H]3CC2)cn1)N(C)C
• Canonical SMILES: CN(c1ncc(cn1)CN1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)C
• InChI: InChI=1S/C17H26N4/c1-20(2)17-18-7-12(8-19-17)9-21-10-15-13-3-4-14(6-5-13)16(15)11-21/h7-8,13-16H,3-6,9-11H2,1-2H3/t13-,14+,15-,16+
• InChIKey: LTMZZRKLKVZCKX-GEEKYZPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-ylmethyl]-N,N-dimethylpyrimidin-2-amine
• IUPAC Traditional name: 5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-ylmethyl]-N,N-dimethylpyrimidin-2-amine
• Synonyms: 5-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylmethyl]-N,N-dimethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.90159637
• LogD (pH = 7.4): 0.47353578
• Log P: 2.449429
• Molar Refractivity: 86.8186 cm^3
• Polarizability: 32.957653 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.01
• LOG S: -2.85
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3