N4-[(1-ethylpyrrolidin-2-yl)methyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine

• ChemBase ID: 375739
• Molecular Formular: C15H26N6O
• Molecular Mass: 306.40654
• Monoisotopic Mass: 306.21680948
• SMILES: n1c(cc(nc1N)NCC1N(CCC1)CC)N1CCOCC1
• Canonical SMILES: CCN1CCCC1CNc1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C15H26N6O/c1-2-20-5-3-4-12(20)11-17-13-10-14(19-15(16)18-13)21-6-8-22-9-7-21/h10,12H,2-9,11H2,1H3,(H3,16,17,18,19)
• InChIKey: HLZISVUIKOZJQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(1-ethylpyrrolidin-2-yl)methyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[(1-ethylpyrrolidin-2-yl)methyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• Synonyms: N~4~-[(1-ethylpyrrolidin-2-yl)methyl]-6-morpholin-4-ylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.047567
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.0191116
• LogD (pH = 7.4): -0.35432673
• Log P: 1.2918491
• Molar Refractivity: 91.6715 cm^3
• Polarizability: 32.97926 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.44
• LOG S: -2.51
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 5