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

• ChemBase ID: 380224
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: c1(ncc(C(=O)NCC2Oc3c(OC2)cccc3)cn1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H18N4O3/c25-19(21-12-16-13-26-17-8-4-5-9-18(17)27-16)14-10-22-20(23-11-14)24-15-6-2-1-3-7-15/h1-11,16H,12-13H2,(H,21,25)(H,22,23,24)
• InChIKey: NPWZDLZKVQSRSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.75052
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6173787
• LogD (pH = 7.4): 2.617382
• Log P: 2.6173842
• Molar Refractivity: 99.8462 cm^3
• Polarizability: 37.861942 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: 2.14
• LOG S: -3.67
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 5