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

• ChemBase ID: 763473
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(N(CCNC)C)cc1
• Canonical SMILES: CNCCN(c1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C20H26N4O3/c1-21-11-12-24(2)19-8-7-15(13-23-19)20(25)22-10-9-16-14-26-17-5-3-4-6-18(17)27-16/h3-8,13,16,21H,9-12,14H2,1-2H3,(H,22,25)
• InChIKey: HBNDCVBLDQHORZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.618428
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5732931
• LogD (pH = 7.4): -0.48208106
• Log P: 1.6025679
• Molar Refractivity: 104.9247 cm^3
• Polarizability: 39.88638 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: 2.26
• LOG S: -3.83
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 8