3-[(2-amino-5-ethylpyrimidin-4-yl)(methyl)amino]-1-phenylpropan-1-ol

• ChemBase ID: 777250
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: n1c(c(cnc1N)CC)N(CCC(c1ccccc1)O)C
• Canonical SMILES: CCc1cnc(nc1N(CCC(c1ccccc1)O)C)N
• InChI: InChI=1S/C16H22N4O/c1-3-12-11-18-16(17)19-15(12)20(2)10-9-14(21)13-7-5-4-6-8-13/h4-8,11,14,21H,3,9-10H2,1-2H3,(H2,17,18,19)
• InChIKey: LWSKUVUDSHGHCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-amino-5-ethylpyrimidin-4-yl)(methyl)amino]-1-phenylpropan-1-ol
• IUPAC Traditional name: 3-[(2-amino-5-ethylpyrimidin-4-yl)(methyl)amino]-1-phenylpropan-1-ol
• Synonyms: 3-[(2-amino-5-ethylpyrimidin-4-yl)(methyl)amino]-1-phenylpropan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.442399
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4820449
• LogD (pH = 7.4): 2.552327
• Log P: 2.714185
• Molar Refractivity: 87.1935 cm^3
• Polarizability: 31.993057 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.76
• LOG S: -3.21
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 6