3-[(5-ethylpyrimidin-2-yl)amino]-2-(thiophen-2-ylmethyl)propan-1-ol

• ChemBase ID: 633643
• Molecular Formular: C14H19N3OS
• Molecular Mass: 277.38516
• Monoisotopic Mass: 277.12488324
• SMILES: c1(ncc(cn1)CC)NCC(Cc1sccc1)CO
• Canonical SMILES: OCC(Cc1cccs1)CNc1ncc(cn1)CC
• InChI: InChI=1S/C14H19N3OS/c1-2-11-7-15-14(16-8-11)17-9-12(10-18)6-13-4-3-5-19-13/h3-5,7-8,12,18H,2,6,9-10H2,1H3,(H,15,16,17)
• InChIKey: UPRITUDTKOOKME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-ethylpyrimidin-2-yl)amino]-2-(thiophen-2-ylmethyl)propan-1-ol
• IUPAC Traditional name: 3-[(5-ethylpyrimidin-2-yl)amino]-2-(thiophen-2-ylmethyl)propan-1-ol
• Synonyms: 3-[(5-ethylpyrimidin-2-yl)amino]-2-(2-thienylmethyl)propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3629265
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4976583
• LogD (pH = 7.4): 2.4996989
• Log P: 2.4997249
• Molar Refractivity: 79.8183 cm^3
• Polarizability: 29.441994 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.53
• LOG S: -3.38
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 7