N4-ethyl-N2-(morpholin-2-ylmethyl)pyrimidine-2,4-diamine

• ChemBase ID: 838512
• Molecular Formular: C11H19N5O
• Molecular Mass: 237.30146
• Monoisotopic Mass: 237.15896025
• SMILES: n1c(nccc1NCC)NCC1OCCNC1
• Canonical SMILES: CCNc1ccnc(n1)NCC1CNCCO1
• InChI: InChI=1S/C11H19N5O/c1-2-13-10-3-4-14-11(16-10)15-8-9-7-12-5-6-17-9/h3-4,9,12H,2,5-8H2,1H3,(H2,13,14,15,16)
• InChIKey: NMSJRXPUOMZTJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-ethyl-N2-(morpholin-2-ylmethyl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-ethyl-N2-(morpholin-2-ylmethyl)pyrimidine-2,4-diamine
• Synonyms: N~4~-ethyl-N~2~-(morpholin-2-ylmethyl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.782839
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.847217
• LogD (pH = 7.4): -1.0538073
• Log P: 0.102206424
• Molar Refractivity: 69.5871 cm^3
• Polarizability: 25.207909 Å^3
• Polar Surface Area: 71.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.37
• LOG S: -1.09
• Polar Surface Area: 71.1 Å^2
• Rotatable Bonds: 5