3-{[6-(methoxymethyl)pyrimidin-4-yl]amino}-2-(thiophen-3-ylmethyl)propan-1-ol

• ChemBase ID: 624425
• Molecular Formular: C14H19N3O2S
• Molecular Mass: 293.38456
• Monoisotopic Mass: 293.11979786
• SMILES: n1c(cc(nc1)COC)NCC(Cc1cscc1)CO
• Canonical SMILES: COCc1ncnc(c1)NCC(Cc1cscc1)CO
• InChI: InChI=1S/C14H19N3O2S/c1-19-8-13-5-14(17-10-16-13)15-6-12(7-18)4-11-2-3-20-9-11/h2-3,5,9-10,12,18H,4,6-8H2,1H3,(H,15,16,17)
• InChIKey: JBFDNYULADMQJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[6-(methoxymethyl)pyrimidin-4-yl]amino}-2-(thiophen-3-ylmethyl)propan-1-ol
• IUPAC Traditional name: 3-{[6-(methoxymethyl)pyrimidin-4-yl]amino}-2-(thiophen-3-ylmethyl)propan-1-ol
• Synonyms: 3-{[6-(methoxymethyl)pyrimidin-4-yl]amino}-2-(3-thienylmethyl)propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.420018
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.265802
• LogD (pH = 7.4): 1.282005
• Log P: 1.2822156
• Molar Refractivity: 81.6504 cm^3
• Polarizability: 30.22134 Å^3
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.92
• LOG S: -2.04
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 8