N-[2-(azepan-1-yl)-2-phenylethyl]imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase ID: 702998
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C21H25N5O/c27-20(18-16-26-14-8-11-22-21(26)24-18)23-15-19(17-9-4-3-5-10-17)25-12-6-1-2-7-13-25/h3-5,8-11,14,16,19H,1-2,6-7,12-13,15H2,(H,23,27)
• InChIKey: DQWNXUNTCPXFCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)-2-phenylethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)-2-phenylethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• Synonyms: N-(2-azepan-1-yl-2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.428361
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6331491
• LogD (pH = 7.4): 1.0829229
• Log P: 2.365281
• Molar Refractivity: 107.4376 cm^3
• Polarizability: 40.369816 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -3.76
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 5