N1-(4-methylpyridin-2-yl)-N2-[2-(morpholine-4-carbonyl)pyridin-4-yl]ethane-1,2-diamine

• ChemBase ID: 472245
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: C(=O)(c1cc(NCCNc2nccc(c2)C)ccn1)N1CCOCC1
• Canonical SMILES: Cc1ccnc(c1)NCCNc1ccnc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H23N5O2/c1-14-2-4-21-17(12-14)22-7-6-19-15-3-5-20-16(13-15)18(24)23-8-10-25-11-9-23/h2-5,12-13H,6-11H2,1H3,(H,19,20)(H,21,22)
• InChIKey: BFEWPBBJUISVQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-(4-methylpyridin-2-yl)-N2-[2-(morpholine-4-carbonyl)pyridin-4-yl]ethane-1,2-diamine
• IUPAC Traditional name: N1-(4-methylpyridin-2-yl)-N2-[2-(morpholine-4-carbonyl)pyridin-4-yl]ethane-1,2-diamine
• Synonyms: (4-methyl-2-pyridinyl)(2-{[2-(4-morpholinylcarbonyl)-4-pyridinyl]amino}ethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.56999946
• LogD (pH = 7.4): 0.56339914
• Log P: 0.85839933
• Molar Refractivity: 99.1498 cm^3
• Polarizability: 36.031902 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.84
• LOG S: -2.41
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 6