1-cyclobutanecarbonyl-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1,4-diazepane

• ChemBase ID: 380777
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: C(=O)(N1CCN(C(=O)C2CCC2)CCC1)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N1CCCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C20H23N5O2/c26-19(15-4-1-5-15)24-8-3-9-25(11-10-24)20(27)17-13-22-18(23-14-17)16-6-2-7-21-12-16/h2,6-7,12-15H,1,3-5,8-11H2
• InChIKey: JYCCKSRVSFHNDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutanecarbonyl-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1,4-diazepane
• IUPAC Traditional name: 1-cyclobutanecarbonyl-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1,4-diazepane
• Synonyms: 1-(cyclobutylcarbonyl)-4-[(2-pyridin-3-ylpyrimidin-5-yl)carbonyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.7619462
• Log P: 0.7620521
• Molar Refractivity: 112.0352 cm^3
• Polarizability: 38.932175 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.75373673

供应商提供(Chembridge)

• Log P: 0.07
• LOG S: -3.23
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0