N4-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-methylpyrimidine-2,4-diamine

• ChemBase ID: 554215
• Molecular Formular: C14H20N4
• Molecular Mass: 244.3354
• Monoisotopic Mass: 244.16879666
• SMILES: n1c(c(cnc1N)C)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: Cc1cnc(nc1NCC[C@@H]1C[C@H]2C[C@@H]1C=C2)N
• InChI: InChI=1S/C14H20N4/c1-9-8-17-14(15)18-13(9)16-5-4-12-7-10-2-3-11(12)6-10/h2-3,8,10-12H,4-7H2,1H3,(H3,15,16,17,18)/t10-,11+,12-/m1/s1
• InChIKey: YBMKWTWEXOAQSR-GRYCIOLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-methylpyrimidine-2,4-diamine
• Synonyms: N~4~-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.64835
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.98115176
• LogD (pH = 7.4): 2.0572045
• Log P: 2.2649727
• Molar Refractivity: 77.1508 cm^3
• Polarizability: 27.452257 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.63
• LOG S: -3.53
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4