1-methyl-4-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]imidazolidin-2-one

• ChemBase ID: 465242
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: O=C(C1NC(=O)N(C1)C)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C16H23N5O2/c1-12-10-13(4-5-17-12)20-6-3-7-21(9-8-20)15(22)14-11-19(2)16(23)18-14/h4-5,10,14H,3,6-9,11H2,1-2H3,(H,18,23)
• InChIKey: OCVBNYZBIRNBFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]imidazolidin-2-one
• IUPAC Traditional name: 1-methyl-4-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]imidazolidin-2-one
• Synonyms: 1-methyl-4-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2700207
• LogD (pH = 7.4): -2.075075
• Log P: -0.82208425
• Molar Refractivity: 87.1578 cm^3
• Polarizability: 32.87731 Å^3
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.26
• LOG S: -3.05
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 2