1-ethoxy-3-{[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}propan-2-ol

• ChemBase ID: 688831
• Molecular Formular: C13H19N5O2
• Molecular Mass: 277.32226
• Monoisotopic Mass: 277.15387487
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NCC(O)COCC
• Canonical SMILES: CCOCC(CNc1nccc(n1)c1cnn(c1)C)O
• InChI: InChI=1S/C13H19N5O2/c1-3-20-9-11(19)7-15-13-14-5-4-12(17-13)10-6-16-18(2)8-10/h4-6,8,11,19H,3,7,9H2,1-2H3,(H,14,15,17)
• InChIKey: XIHXZQSLWPFKFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethoxy-3-{[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}propan-2-ol
• IUPAC Traditional name: 1-ethoxy-3-{[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino}propan-2-ol
• Synonyms: 1-ethoxy-3-{[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.932321
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.33939883
• LogD (pH = 7.4): 0.34170327
• Log P: 0.34173286
• Molar Refractivity: 88.2843 cm^3
• Polarizability: 29.727486 Å^3
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.48
• LOG S: -1.63
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 7