1-(5-chloropyridin-2-yl)-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase ID: 701801
• Molecular Formular: C16H19ClN4
• Molecular Mass: 302.80186
• Monoisotopic Mass: 302.12982431
• SMILES: N1(c2ncc(cc2)Cl)CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Clc1ccc(nc1)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C16H19ClN4/c1-13-11-18-6-5-15(13)20-7-2-8-21(10-9-20)16-4-3-14(17)12-19-16/h3-6,11-12H,2,7-10H2,1H3
• InChIKey: SQKTZDHZJNPUPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloropyridin-2-yl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(5-chloropyridin-2-yl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• Synonyms: 1-(5-chloro-2-pyridinyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1384933
• LogD (pH = 7.4): 2.2313657
• Log P: 3.1560678
• Molar Refractivity: 87.7463 cm^3
• Polarizability: 32.512344 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.18
• LOG S: -4.12
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2