3-[methyl({2-methylthieno[2,3-d]pyrimidin-4-yl})amino]-1-phenylpropan-1-ol

• ChemBase ID: 579612
• Molecular Formular: C17H19N3OS
• Molecular Mass: 313.41726
• Monoisotopic Mass: 313.12488324
• SMILES: c1(c2c(nc(n1)C)scc2)N(CCC(c1ccccc1)O)C
• Canonical SMILES: Cc1nc(N(CCC(c2ccccc2)O)C)c2c(n1)scc2
• InChI: InChI=1S/C17H19N3OS/c1-12-18-16(14-9-11-22-17(14)19-12)20(2)10-8-15(21)13-6-4-3-5-7-13/h3-7,9,11,15,21H,8,10H2,1-2H3
• InChIKey: BKNKPXHYJSYELX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl({2-methylthieno[2,3-d]pyrimidin-4-yl})amino]-1-phenylpropan-1-ol
• IUPAC Traditional name: 3-[methyl({2-methylthieno[2,3-d]pyrimidin-4-yl})amino]-1-phenylpropan-1-ol
• Synonyms: 3-[methyl(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1-phenylpropan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.442725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6492176
• LogD (pH = 7.4): 3.7627037
• Log P: 3.764365
• Molar Refractivity: 90.822 cm^3
• Polarizability: 34.528103 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.51
• LOG S: -4.49
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5