1-[6-(1,4-diazepan-1-yl)pyridine-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase ID: 836329
• Molecular Formular: C20H27N7O
• Molecular Mass: 381.47468
• Monoisotopic Mass: 381.22770852
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(N2CCCNCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCNCCC1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H27N7O/c28-19(17-4-5-18(24-16-17)25-10-2-6-21-9-13-25)26-11-3-12-27(15-14-26)20-22-7-1-8-23-20/h1,4-5,7-8,16,21H,2-3,6,9-15H2
• InChIKey: AIHKLSOFCYMDIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(1,4-diazepan-1-yl)pyridine-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-[6-(1,4-diazepan-1-yl)pyridine-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• Synonyms: 1-{[6-(1,4-diazepan-1-yl)pyridin-3-yl]carbonyl}-4-pyrimidin-2-yl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.352637
• LogD (pH = 7.4): -1.3074486
• Log P: 0.83357376
• Molar Refractivity: 111.1601 cm^3
• Polarizability: 40.84104 Å^3
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.53
• LOG S: -2.43
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 3