(2S)-2-amino-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)propanamide

• ChemBase ID: 864021
• Molecular Formular: C18H24N6O
• Molecular Mass: 340.42276
• Monoisotopic Mass: 340.20115942
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)[C@@H](N)C)cccn1
• Canonical SMILES: O=C([C@@H](N)C)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C18H24N6O/c1-14(19)18(25)22-13-15-5-4-8-21-17(15)24-11-9-23(10-12-24)16-6-2-3-7-20-16/h2-8,14H,9-13,19H2,1H3,(H,22,25)/t14-/m0/s1
• InChIKey: ZAOONWYXCGJHNE-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)propanamide
• IUPAC Traditional name: (2S)-2-amino-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)propanamide
• Synonyms: N~1~-{[2-(4-pyridin-2-ylpiperazin-1-yl)pyridin-3-yl]methyl}-L-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.909021
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0385714
• LogD (pH = 7.4): 0.07069587
• Log P: 1.1623491
• Molar Refractivity: 99.1192 cm^3
• Polarizability: 37.140305 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.32
• LOG S: -2.72
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5