2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase ID: 769704
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCN(Cc2cnccc2)CCC1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H29N5O/c1-16(2)19-22-8-11-25(19)17(3)20(26)24-10-5-9-23(12-13-24)15-18-6-4-7-21-14-18/h4,6-8,11,14,16-17H,5,9-10,12-13,15H2,1-3H3
• InChIKey: NPGNLYRGXRFRKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC Traditional name: 2-(2-isopropylimidazol-1-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• Synonyms: 1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-4-(3-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2023041
• LogD (pH = 7.4): 1.1600089
• Log P: 1.5460758
• Molar Refractivity: 103.1169 cm^3
• Polarizability: 39.859447 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.02
• LOG S: -1.36
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5