1-[(2-ethylpyrimidin-4-yl)methyl]-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase ID: 844448
• Molecular Formular: C16H22N6
• Molecular Mass: 298.38608
• Monoisotopic Mass: 298.19059473
• SMILES: c1(N2CCN(Cc3nc(ncc3)CC)CCC2)ncccn1
• Canonical SMILES: CCc1nccc(n1)CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H22N6/c1-2-15-17-8-5-14(20-15)13-21-9-4-10-22(12-11-21)16-18-6-3-7-19-16/h3,5-8H,2,4,9-13H2,1H3
• InChIKey: CVXVVRWMJVAOHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• Synonyms: 1-[(2-ethylpyrimidin-4-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.49775052
• LogD (pH = 7.4): 1.7415607
• Log P: 1.8448769
• Molar Refractivity: 88.0184 cm^3
• Polarizability: 32.932804 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.1
• LOG S: -1.31
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4