N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-{[2-(dimethylamino)ethyl]amino}pyridine-3-carboxamide

• ChemBase ID: 463738
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(NCCN(C)C)cc1
• Canonical SMILES: CN(CCNc1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C20H26N4O3/c1-24(2)12-11-21-19-8-7-15(13-23-19)20(25)22-10-9-16-14-26-17-5-3-4-6-18(17)27-16/h3-8,13,16H,9-12,14H2,1-2H3,(H,21,23)(H,22,25)
• InChIKey: PNLXODAKPYMVBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-{[2-(dimethylamino)ethyl]amino}pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-{[2-(dimethylamino)ethyl]amino}pyridine-3-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-{[2-(dimethylamino)ethyl]amino}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.639075
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7271737
• LogD (pH = 7.4): -0.0282447
• Log P: 1.3503501
• Molar Refractivity: 105.9846 cm^3
• Polarizability: 39.88691 Å^3
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.54
• LOG S: -4.07
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 8