N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(pyrimidin-5-yl)pyridine-3-carboxamide

• ChemBase ID: 583401
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: C(=O)(c1cnc(c2cncnc2)cc1)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)c1cncnc1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H18N4O3/c1-24(11-16-12-26-18-4-2-3-5-19(18)27-16)20(25)14-6-7-17(23-10-14)15-8-21-13-22-9-15/h2-10,13,16H,11-12H2,1H3
• InChIKey: WRBVKGTYNNAKDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(pyrimidin-5-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(pyrimidin-5-yl)pyridine-3-carboxamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-pyrimidin-5-ylnicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5375407
• LogD (pH = 7.4): 1.5377489
• Log P: 1.5377516
• Molar Refractivity: 98.918 cm^3
• Polarizability: 39.01679 Å^3
• Polar Surface Area: 77.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.29
• LOG S: -3.4
• Polar Surface Area: 77.44 Å^2
• Rotatable Bonds: 4