{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(1,4-dioxan-2-ylmethyl)amine

• ChemBase ID: 855532
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: c1(nc2n(c1CNCC1OCCOC1)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CNCC1COCCO1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H30N4O3/c1-16-6-9-25-18(14-22-13-17-15-27-10-11-28-17)20(23-19(25)12-16)21(26)24-7-4-2-3-5-8-24/h6,9,12,17,22H,2-5,7-8,10-11,13-15H2,1H3
• InChIKey: XPHHCVUEYIPVIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(1,4-dioxan-2-ylmethyl)amine
• IUPAC Traditional name: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(1,4-dioxan-2-ylmethyl)amine
• Synonyms: 1-[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-N-(1,4-dioxan-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.992791
• LogD (pH = 7.4): 0.74173844
• Log P: 1.5243894
• Molar Refractivity: 109.1341 cm^3
• Polarizability: 41.453518 Å^3
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.33
• LOG S: -3.09
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 5