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

• ChemBase ID: 837658
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: c1(c(n2c(n1)cc(cc2)C)CN(CC1OCCOC1)C)C(=O)N1CCCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1)CC1COCCO1
• InChI: InChI=1S/C22H32N4O3/c1-17-7-10-26-19(15-24(2)14-18-16-28-11-12-29-18)21(23-20(26)13-17)22(27)25-8-5-3-4-6-9-25/h7,10,13,18H,3-6,8-9,11-12,14-16H2,1-2H3
• InChIKey: PVQOCNLSHKZVJU-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)methylamine
• IUPAC Traditional name: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• Synonyms: 1-[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.10873412
• LogD (pH = 7.4): 1.6535791
• Log P: 1.9074373
• Molar Refractivity: 114.4288 cm^3
• Polarizability: 43.29159 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.86
• LOG S: -1.4
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 5