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

• ChemBase ID: 702336
• Molecular Formular: C14H20N6
• Molecular Mass: 272.3488
• Monoisotopic Mass: 272.17494467
• SMILES: n1c(c[nH]c1C)CN1CCN(c2ncccn2)CCC1
• Canonical SMILES: Cc1[nH]cc(n1)CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C14H20N6/c1-12-17-10-13(18-12)11-19-6-3-7-20(9-8-19)14-15-4-2-5-16-14/h2,4-5,10H,3,6-9,11H2,1H3,(H,17,18)
• InChIKey: RVFUKTIXPRTKMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.442603
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1526661
• LogD (pH = 7.4): 0.27259693
• Log P: 0.5541844
• Molar Refractivity: 79.4983 cm^3
• Polarizability: 29.696186 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.24
• LOG S: -1.69
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3