N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase ID: 860197
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: c1(C(=O)NCc2cc3c(OCO3)cc2)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H16N4O3/c1-2-16-15-18-7-11(8-19-15)14(20)17-6-10-3-4-12-13(5-10)22-9-21-12/h3-5,7-8H,2,6,9H2,1H3,(H,17,20)(H,16,18,19)
• InChIKey: ILCRIYDOXSTUCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.689664
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.98004097
• LogD (pH = 7.4): 0.9801292
• Log P: 0.9801305
• Molar Refractivity: 81.9653 cm^3
• Polarizability: 30.141472 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.21
• LOG S: -3.28
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 5