1-[(6-ethylpyrimidin-4-yl)amino]-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase ID: 583838
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: n1c(cc(nc1)CC)NCC(CN1CCCC1)O
• Canonical SMILES: CCc1ncnc(c1)NCC(CN1CCCC1)O
• InChI: InChI=1S/C13H22N4O/c1-2-11-7-13(16-10-15-11)14-8-12(18)9-17-5-3-4-6-17/h7,10,12,18H,2-6,8-9H2,1H3,(H,14,15,16)
• InChIKey: CDOLQPKSQBOSST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-ethylpyrimidin-4-yl)amino]-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[(6-ethylpyrimidin-4-yl)amino]-3-(pyrrolidin-1-yl)propan-2-ol
• Synonyms: 1-[(6-ethylpyrimidin-4-yl)amino]-3-pyrrolidin-1-ylpropan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.508972
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8699064
• LogD (pH = 7.4): -0.7852443
• Log P: 0.7429842
• Molar Refractivity: 73.9706 cm^3
• Polarizability: 27.587824 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.13
• LOG S: -1.84
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6