2-(pyridin-4-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 837123
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c1(C(=O)NCC2Cc3c(OCC2)cccc3)cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H20N4O2/c26-21(18-13-23-20(24-14-18)16-5-8-22-9-6-16)25-12-15-7-10-27-19-4-2-1-3-17(19)11-15/h1-6,8-9,13-15H,7,10-12H2,(H,25,26)
• InChIKey: WVBZSKRMHNBJQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(pyridin-4-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: 2-pyridin-4-yl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.13996
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3128765
• LogD (pH = 7.4): 2.314806
• Log P: 2.3148313
• Molar Refractivity: 113.1234 cm^3
• Polarizability: 39.503803 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.46
• LOG S: -3.93
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 4