N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase ID: 861448
• Molecular Formular: C18H14N4O3
• Molecular Mass: 334.32876
• Monoisotopic Mass: 334.10659033
• SMILES: c1(C(=O)NCc2cc3c(OCO3)cc2)cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H14N4O3/c23-18(22-8-12-1-2-15-16(7-12)25-11-24-15)14-9-20-17(21-10-14)13-3-5-19-6-4-13/h1-7,9-10H,8,11H2,(H,22,23)
• InChIKey: AYGOOUUUHOLESG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112687
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5885412
• LogD (pH = 7.4): 1.5904689
• Log P: 1.5904944
• Molar Refractivity: 100.3311 cm^3
• Polarizability: 34.662357 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: 1.64
• LOG S: -3.04
• Polar Surface Area: 86.23 Å^2
• Rotatable Bonds: 4