1-[4-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase ID: 558793
• Molecular Formular: C23H34N4O3S
• Molecular Mass: 446.60606
• Monoisotopic Mass: 446.23516197
• SMILES: c1(nc(cc(n1)C)C)CCNCc1cc(c(OCC(CN2CCSCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCc2nc(C)cc(n2)C)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C23H34N4O3S/c1-17-12-18(2)26-23(25-17)6-7-24-14-19-4-5-21(22(13-19)29-3)30-16-20(28)15-27-8-10-31-11-9-27/h4-5,12-13,20,24,28H,6-11,14-16H2,1-3H3
• InChIKey: VCXBRXIXQXDZCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-[4-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• Synonyms: 1-[4-({[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(4-thiomorpholinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078804
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.7435355
• LogD (pH = 7.4): -0.56339043
• Log P: 1.6442255
• Molar Refractivity: 126.2441 cm^3
• Polarizability: 49.197292 Å^3
• Polar Surface Area: 79.74 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.81
• LOG S: -3.76
• Polar Surface Area: 79.74 Å^2
• Rotatable Bonds: 10