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

• ChemBase ID: 484157
• Molecular Formular: C15H21N5
• Molecular Mass: 271.36074
• Monoisotopic Mass: 271.1796957
• SMILES: n1c(nccc1C(C)C)NCCNc1c(cncc1)C
• Canonical SMILES: Cc1cnccc1NCCNc1nccc(n1)C(C)C
• InChI: InChI=1S/C15H21N5/c1-11(2)13-5-7-18-15(20-13)19-9-8-17-14-4-6-16-10-12(14)3/h4-7,10-11H,8-9H2,1-3H3,(H,16,17)(H,18,19,20)
• InChIKey: VJMFTTANUOBORW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.380704
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1456671
• LogD (pH = 7.4): 1.2140266
• Log P: 2.1464398
• Molar Refractivity: 83.8221 cm^3
• Polarizability: 30.402998 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: 2.88
• LOG S: -3.33
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 6