N1-(3-methylpyridin-4-yl)-N2-[6-(propan-2-yl)pyrimidin-4-yl]ethane-1,2-diamine

• ChemBase ID: 429766
• Molecular Formular: C15H21N5
• Molecular Mass: 271.36074
• Monoisotopic Mass: 271.1796957
• SMILES: c1c(ncnc1NCCNc1c(cncc1)C)C(C)C
• Canonical SMILES: Cc1cnccc1NCCNc1ncnc(c1)C(C)C
• InChI: InChI=1S/C15H21N5/c1-11(2)14-8-15(20-10-19-14)18-7-6-17-13-4-5-16-9-12(13)3/h4-5,8-11H,6-7H2,1-3H3,(H,16,17)(H,18,19,20)
• InChIKey: HRIAIDZNZIKRRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-(3-methylpyridin-4-yl)-N2-[6-(propan-2-yl)pyrimidin-4-yl]ethane-1,2-diamine
• IUPAC Traditional name: N2-(6-isopropylpyrimidin-4-yl)-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine
• Synonyms: (6-isopropylpyrimidin-4-yl){2-[(3-methylpyridin-4-yl)amino]ethyl}amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.99203
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6541911
• LogD (pH = 7.4): 1.1208047
• Log P: 2.0621114
• Molar Refractivity: 84.1896 cm^3
• Polarizability: 30.39869 Å^3
• Polar Surface Area: 62.73 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: 3.01
• LOG S: -3.75
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 6