5-{4-azatricyclo[4.3.1.13,8]undecane-4-carbonyl}-N-methylpyrimidin-2-amine

• ChemBase ID: 568861
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: N1(C(=O)c2cnc(nc2)NC)C2CC3CC(C1)CC(C2)C3
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CC2CC3CC1CC(C2)C3
• InChI: InChI=1S/C16H22N4O/c1-17-16-18-7-13(8-19-16)15(21)20-9-12-3-10-2-11(4-12)6-14(20)5-10/h7-8,10-12,14H,2-6,9H2,1H3,(H,17,18,19)
• InChIKey: SBHDOPWKDGOGLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-azatricyclo[4.3.1.1^3,^8]undecane-4-carbonyl}-N-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-{4-azatricyclo[4.3.1.1^3,^8]undecane-4-carbonyl}-N-methylpyrimidin-2-amine
• Synonyms: 5-(4-azatricyclo[4.3.1.1~3,8~]undec-4-ylcarbonyl)-N-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.815632
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3002211
• LogD (pH = 7.4): 1.3003136
• Log P: 1.3003148
• Molar Refractivity: 82.7831 cm^3
• Polarizability: 30.59555 Å^3
• Polar Surface Area: 58.12 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: 0.84
• LOG S: -2.01
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2