N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 843020
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: [C@H]12C([C@H](C1)CC=C2CCNc1nc(c2cc(c(c(c2)OC)OC)OC)cnn1)(C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cnnc(n1)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C23H30N4O3/c1-23(2)16-7-6-14(17(23)12-16)8-9-24-22-26-18(13-25-27-22)15-10-19(28-3)21(30-5)20(11-15)29-4/h6,10-11,13,16-17H,7-9,12H2,1-5H3,(H,24,26,27)/t16-,17-/m0/s1
• InChIKey: KANGWVPLANZEFJ-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
• Synonyms: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.772498
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.1096063
• LogD (pH = 7.4): 3.1097186
• Log P: 3.10972
• Molar Refractivity: 119.8699 cm^3
• Polarizability: 45.862602 Å^3
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.93
• LOG S: -5.67
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 5