(3S)-1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-N,N-dimethylazepan-3-amine

• ChemBase ID: 587519
• Molecular Formular: C20H29N5
• Molecular Mass: 339.47776
• Monoisotopic Mass: 339.24229595
• SMILES: c1(ncc(CN2C[C@@H](N(C)C)CCCC2)cn1)NCc1ccccc1
• Canonical SMILES: CN([C@H]1CCCCN(C1)Cc1cnc(nc1)NCc1ccccc1)C
• InChI: InChI=1S/C20H29N5/c1-24(2)19-10-6-7-11-25(16-19)15-18-13-22-20(23-14-18)21-12-17-8-4-3-5-9-17/h3-5,8-9,13-14,19H,6-7,10-12,15-16H2,1-2H3,(H,21,22,23)/t19-/m0/s1
• InChIKey: AMUMFCGAPHFLIU-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-N,N-dimethylazepan-3-amine
• IUPAC Traditional name: (3S)-1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-N,N-dimethylazepan-3-amine
• Synonyms: (3S)-1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-N,N-dimethylazepan-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624559
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.78554016
• LogD (pH = 7.4): 0.52760106
• Log P: 2.7959473
• Molar Refractivity: 105.8487 cm^3
• Polarizability: 40.031536 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -2.68
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 6