N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 493006
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: C(=O)(Nc1c(c(N2CCCC2)ccc1)C)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ncccn1)Nc1cccc(c1C)N1CCCC1
• InChI: InChI=1S/C21H28N6O/c1-17-18(7-4-8-19(17)25-11-2-3-12-25)24-21(28)27-14-6-13-26(15-16-27)20-22-9-5-10-23-20/h4-5,7-10H,2-3,6,11-16H2,1H3,(H,24,28)
• InChIKey: FXKGDHMHPDDRQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide
• Synonyms: N-(2-methyl-3-pyrrolidin-1-ylphenyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.490737
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.848512
• LogD (pH = 7.4): 2.904738
• Log P: 2.9055007
• Molar Refractivity: 114.4262 cm^3
• Polarizability: 41.46901 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -4.48
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 3