N2-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine

• ChemBase ID: 522908
• Molecular Formular: C16H24N6
• Molecular Mass: 300.40196
• Monoisotopic Mass: 300.2062448
• SMILES: n1c(c(cnc1NCC(c1ncccc1)N(C)C)C)N(C)C
• Canonical SMILES: CN(C(c1ccccn1)CNc1ncc(c(n1)N(C)C)C)C
• InChI: InChI=1S/C16H24N6/c1-12-10-18-16(20-15(12)22(4)5)19-11-14(21(2)3)13-8-6-7-9-17-13/h6-10,14H,11H2,1-5H3,(H,18,19,20)
• InChIKey: VYLQPKXMCHSAAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• Synonyms: N~2~-[2-(dimethylamino)-2-pyridin-2-ylethyl]-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.676741
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.10597733
• LogD (pH = 7.4): 2.0073817
• Log P: 2.2360957
• Molar Refractivity: 92.3433 cm^3
• Polarizability: 33.846268 Å^3
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -1.01
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 6