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

• ChemBase ID: 499308
• Molecular Formular: C18H14N4O4
• Molecular Mass: 350.32816
• Monoisotopic Mass: 350.10150495
• SMILES: n1c(c(C(=O)NCc2cc3c(OCO3)cc2)cnc1c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H14N4O4/c23-17(21-7-11-3-4-14-15(6-11)26-10-25-14)13-9-20-16(22-18(13)24)12-2-1-5-19-8-12/h1-6,8-9H,7,10H2,(H,21,23)(H,20,22,24)
• InChIKey: CULQIUUBWBTPKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.579437
• LogD (pH = 7.4): 2.5871267
• Log P: 2.5874188
• Molar Refractivity: 102.6255 cm^3
• Polarizability: 35.297554 Å^3
• Polar Surface Area: 106.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.747511

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.17
• LOG S: -3.61
• Polar Surface Area: 106.46 Å^2
• Rotatable Bonds: 4