N-(4-methyl-2-oxo-2H-chromen-7-yl)-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 643552
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)Nc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)NC(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H21N5O3/c1-14-12-18(26)28-17-13-15(4-5-16(14)17)23-20(27)25-9-3-8-24(10-11-25)19-21-6-2-7-22-19/h2,4-7,12-13H,3,8-11H2,1H3,(H,23,27)
• InChIKey: KRUGRUSWKVIDQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methyl-2-oxo-2H-chromen-7-yl)-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(4-methyl-2-oxochromen-7-yl)-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide
• Synonyms: N-(4-methyl-2-oxo-2H-chromen-7-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.046344
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9855634
• LogD (pH = 7.4): 1.9877179
• Log P: 1.9877464
• Molar Refractivity: 107.188 cm^3
• Polarizability: 39.16338 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.48
• LOG S: -4.08
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 2