1-[(2-amino-5-ethylpyrimidin-4-yl)amino]-3-(dimethylamino)propan-2-ol

• ChemBase ID: 413889
• Molecular Formular: C11H21N5O
• Molecular Mass: 239.31734
• Monoisotopic Mass: 239.17461032
• SMILES: n1c(c(cnc1N)CC)NCC(CN(C)C)O
• Canonical SMILES: CCc1cnc(nc1NCC(CN(C)C)O)N
• InChI: InChI=1S/C11H21N5O/c1-4-8-5-14-11(12)15-10(8)13-6-9(17)7-16(2)3/h5,9,17H,4,6-7H2,1-3H3,(H3,12,13,14,15)
• InChIKey: PXKXADXCJQIAPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.509752
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.045622
• LogD (pH = 7.4): -1.3022032
• Log P: 0.31313083
• Molar Refractivity: 71.4998 cm^3
• Polarizability: 25.78274 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.42
• LOG S: 0.62
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6