5-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-ylmethyl]-N-benzylpyrimidin-2-amine

• ChemBase ID: 503783
• Molecular Formular: C21H26N4
• Molecular Mass: 334.45794
• Monoisotopic Mass: 334.21574685
• SMILES: N1(C[C@@H]2[C@@H]([C@H]3C[C@@H]2CC3)C1)Cc1cnc(nc1)NCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CNc1ncc(cn1)CN1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C21H26N4/c1-2-4-15(5-3-1)9-22-21-23-10-16(11-24-21)12-25-13-19-17-6-7-18(8-17)20(19)14-25/h1-5,10-11,17-20H,6-9,12-14H2,(H,22,23,24)/t17-,18+,19-,20+
• InChIKey: PDUQYEZCAQXBIR-FGYAAKKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-ylmethyl]-N-benzylpyrimidin-2-amine
• IUPAC Traditional name: 5-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-ylmethyl]-N-benzylpyrimidin-2-amine
• Synonyms: 5-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylmethyl]-N-benzyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624556
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17599165
• LogD (pH = 7.4): 1.3403044
• Log P: 3.0940676
• Molar Refractivity: 102.5954 cm^3
• Polarizability: 38.881687 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.37
• LOG S: -3.51
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5