3-{[(5-methylthiophen-2-yl)methyl]({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)amino}propan-1-ol

• ChemBase ID: 850487
• Molecular Formular: C17H26N4OS
• Molecular Mass: 334.47954
• Monoisotopic Mass: 334.18273247
• SMILES: c1(ncc(CN(Cc2sc(cc2)C)CCCO)cn1)NC(C)C
• Canonical SMILES: OCCCN(Cc1ccc(s1)C)Cc1cnc(nc1)NC(C)C
• InChI: InChI=1S/C17H26N4OS/c1-13(2)20-17-18-9-15(10-19-17)11-21(7-4-8-22)12-16-6-5-14(3)23-16/h5-6,9-10,13,22H,4,7-8,11-12H2,1-3H3,(H,18,19,20)
• InChIKey: UWSVNTUKSJQVKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5-methylthiophen-2-yl)methyl]({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)amino}propan-1-ol
• IUPAC Traditional name: 3-({[2-(isopropylamino)pyrimidin-5-yl]methyl}[(5-methylthiophen-2-yl)methyl]amino)propan-1-ol
• Synonyms: 3-{{[2-(isopropylamino)pyrimidin-5-yl]methyl}[(5-methyl-2-thienyl)methyl]amino}propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.36626
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.11289914
• LogD (pH = 7.4): 1.8757806
• Log P: 2.5691524
• Molar Refractivity: 98.2887 cm^3
• Polarizability: 36.558853 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.84
• LOG S: -3.06
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 9