N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase ID: 529079
• Molecular Formular: C19H16N4O3
• Molecular Mass: 348.35534
• Monoisotopic Mass: 348.12224039
• SMILES: c1(C(=O)NCC2Oc3c(OC2)cccc3)cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H16N4O3/c24-19(14-9-21-18(22-10-14)13-5-7-20-8-6-13)23-11-15-12-25-16-3-1-2-4-17(16)26-15/h1-10,15H,11-12H2,(H,23,24)
• InChIKey: ILTHPLQWPMMSGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(4-pyridinyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.106672
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4653445
• LogD (pH = 7.4): 1.4672734
• Log P: 1.4672987
• Molar Refractivity: 104.6682 cm^3
• Polarizability: 36.50768 Å^3
• Polar Surface Area: 86.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.28
• LOG S: -2.83
• Polar Surface Area: 86.23 Å^2
• Rotatable Bonds: 4