5-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-4-phenylpyrimidin-2-amine

• ChemBase ID: 691278
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: N1(C(=O)c2c(nc(nc2)N)c2ccccc2)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C20H22N4O/c21-20-22-9-15(18(23-20)12-4-2-1-3-5-12)19(25)24-10-16-13-6-7-14(8-13)17(16)11-24/h1-5,9,13-14,16-17H,6-8,10-11H2,(H2,21,22,23)/t13-,14+,16-,17+
• InChIKey: UCTFXDWOCCSHDV-MDBPOYHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-4-phenylpyrimidin-2-amine
• IUPAC Traditional name: 5-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-4-phenylpyrimidin-2-amine
• Synonyms: 5-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylcarbonyl]-4-phenyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.806812
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4563313
• LogD (pH = 7.4): 2.4575462
• Log P: 2.4575617
• Molar Refractivity: 97.5827 cm^3
• Polarizability: 37.859814 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.98
• LOG S: -3.33
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 2