(2S)-2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-3-(1H-indol-3-yl)propan-1-ol

• ChemBase ID: 437066
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: n12c(cc(nc1ccn2)CC)N[C@@H](Cc1c[nH]c2c1cccc2)CO
• Canonical SMILES: OC[C@@H](Nc1cc(CC)nc2n1ncc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H21N5O/c1-2-14-10-19(24-18(22-14)7-8-21-24)23-15(12-25)9-13-11-20-17-6-4-3-5-16(13)17/h3-8,10-11,15,20,23,25H,2,9,12H2,1H3/t15-/m0/s1
• InChIKey: BYLCPTOUFKOVAW-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-3-(1H-indol-3-yl)propan-1-ol
• IUPAC Traditional name: (2S)-2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-3-(1H-indol-3-yl)propan-1-ol
• Synonyms: (2S)-2-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-(1H-indol-3-yl)-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.090442
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5284617
• LogD (pH = 7.4): 2.5285084
• Log P: 2.5285091
• Molar Refractivity: 108.8557 cm^3
• Polarizability: 37.994453 Å^3
• Polar Surface Area: 78.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.86
• LOG S: -5.2
• Polar Surface Area: 78.24 Å^2
• Rotatable Bonds: 6