6-(2-aminoethyl)-N,2-dimethyl-N-[(3-methylpyridin-2-yl)methyl]pyrimidin-4-amine

• ChemBase ID: 514759
• Molecular Formular: C15H21N5
• Molecular Mass: 271.36074
• Monoisotopic Mass: 271.1796957
• SMILES: c1(nc(nc(c1)CCN)C)N(Cc1ncccc1C)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N(Cc1ncccc1C)C
• InChI: InChI=1S/C15H21N5/c1-11-5-4-8-17-14(11)10-20(3)15-9-13(6-7-16)18-12(2)19-15/h4-5,8-9H,6-7,10,16H2,1-3H3
• InChIKey: WCMVHTKJVQCCSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminoethyl)-N,2-dimethyl-N-[(3-methylpyridin-2-yl)methyl]pyrimidin-4-amine
• IUPAC Traditional name: 6-(2-aminoethyl)-N,2-dimethyl-N-[(3-methylpyridin-2-yl)methyl]pyrimidin-4-amine
• Synonyms: 6-(2-aminoethyl)-N,2-dimethyl-N-[(3-methylpyridin-2-yl)methyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3817955
• LogD (pH = 7.4): -0.12367954
• Log P: 2.0165083
• Molar Refractivity: 81.7141 cm^3
• Polarizability: 30.711342 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.96
• LOG S: 0.31
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 5