(2S)-3-(1H-indol-3-yl)-2-{[1-(pyrimidin-2-yl)piperidin-4-yl]amino}propan-1-ol

• ChemBase ID: 829726
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC1CCN(c2ncccn2)CC1)CO
• Canonical SMILES: OC[C@H](Cc1c[nH]c2c1cccc2)NC1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H25N5O/c26-14-17(12-15-13-23-19-5-2-1-4-18(15)19)24-16-6-10-25(11-7-16)20-21-8-3-9-22-20/h1-5,8-9,13,16-17,23-24,26H,6-7,10-12,14H2/t17-/m0/s1
• InChIKey: AXLIPKHYYDSNLJ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-{[1-(pyrimidin-2-yl)piperidin-4-yl]amino}propan-1-ol
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-{[1-(pyrimidin-2-yl)piperidin-4-yl]amino}propan-1-ol
• Synonyms: (2S)-3-(1H-indol-3-yl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.104374
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2489911
• LogD (pH = 7.4): -0.4153267
• Log P: 1.9618849
• Molar Refractivity: 103.6699 cm^3
• Polarizability: 40.561417 Å^3
• Polar Surface Area: 77.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.29
• LOG S: -2.71
• Polar Surface Area: 77.07 Å^2
• Rotatable Bonds: 6