3-({[2-(azepan-1-yl)ethyl](ethyl)amino}methyl)-N-methylpyridin-2-amine

• ChemBase ID: 730921
• Molecular Formular: C17H30N4
• Molecular Mass: 290.4469
• Monoisotopic Mass: 290.24704698
• SMILES: c1(c(nccc1)NC)CN(CCN1CCCCCC1)CC
• Canonical SMILES: CCN(Cc1cccnc1NC)CCN1CCCCCC1
• InChI: InChI=1S/C17H30N4/c1-3-20(13-14-21-11-6-4-5-7-12-21)15-16-9-8-10-19-17(16)18-2/h8-10H,3-7,11-15H2,1-2H3,(H,18,19)
• InChIKey: YJSYJSTUTRPFKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(azepan-1-yl)ethyl](ethyl)amino}methyl)-N-methylpyridin-2-amine
• IUPAC Traditional name: 3-({[2-(azepan-1-yl)ethyl](ethyl)amino}methyl)-N-methylpyridin-2-amine
• Synonyms: 3-{[(2-azepan-1-ylethyl)(ethyl)amino]methyl}-N-methylpyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2268547
• LogD (pH = 7.4): 0.098769054
• Log P: 2.4345932
• Molar Refractivity: 92.4618 cm^3
• Polarizability: 35.015587 Å^3
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.69
• LOG S: -3.46
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 7