N-{3-[ethyl(methyl)amino]butyl}-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase ID: 319998
• Molecular Formular: C14H26N4
• Molecular Mass: 250.38304
• Monoisotopic Mass: 250.21574685
• SMILES: c1c(ncnc1NCCC(N(CC)C)C)C(C)C
• Canonical SMILES: CCN(C(CCNc1ncnc(c1)C(C)C)C)C
• InChI: InChI=1S/C14H26N4/c1-6-18(5)12(4)7-8-15-14-9-13(11(2)3)16-10-17-14/h9-12H,6-8H2,1-5H3,(H,15,16,17)
• InChIKey: GJQKTBOTHBRZCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[ethyl(methyl)amino]butyl}-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-{3-[ethyl(methyl)amino]butyl}-6-isopropylpyrimidin-4-amine
• Synonyms: N~3~-ethyl-N~1~-(6-isopropylpyrimidin-4-yl)-N~3~-methylbutane-1,3-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5409088
• LogD (pH = 7.4): -0.1681943
• Log P: 2.3438506
• Molar Refractivity: 79.0744 cm^3
• Polarizability: 29.544613 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -2.53
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 7