N2-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-N2,N4-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 510573
• Molecular Formular: C15H27N5O
• Molecular Mass: 293.40778
• Monoisotopic Mass: 293.22156051
• SMILES: n1c(N(CC2CN(CCC2)CCOC)C)nccc1NC
• Canonical SMILES: COCCN1CCCC(C1)CN(c1nccc(n1)NC)C
• InChI: InChI=1S/C15H27N5O/c1-16-14-6-7-17-15(18-14)19(2)11-13-5-4-8-20(12-13)9-10-21-3/h6-7,13H,4-5,8-12H2,1-3H3,(H,16,17,18)
• InChIKey: JYUKITHCNMJTRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-N2,N4-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-N2,N4-dimethylpyrimidine-2,4-diamine
• Synonyms: N~2~-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-N~2~,N~4~-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7681255
• LogD (pH = 7.4): -0.10338283
• Log P: 1.385789
• Molar Refractivity: 88.818 cm^3
• Polarizability: 32.56132 Å^3
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -2.04
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 7