2-(phenylamino)-N-[2-(pyridin-3-yloxy)propyl]pyrimidine-5-carboxamide

• ChemBase ID: 405292
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: c1(ncc(C(=O)NCC(Oc2cnccc2)C)cn1)Nc1ccccc1
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C19H19N5O2/c1-14(26-17-8-5-9-20-13-17)10-21-18(25)15-11-22-19(23-12-15)24-16-6-3-2-4-7-16/h2-9,11-14H,10H2,1H3,(H,21,25)(H,22,23,24)
• InChIKey: NCGUIEPRLIRKKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylamino)-N-[2-(pyridin-3-yloxy)propyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(phenylamino)-N-[2-(pyridin-3-yloxy)propyl]pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-[2-(3-pyridinyloxy)propyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.750796
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0178885
• LogD (pH = 7.4): 2.0847726
• Log P: 2.0857158
• Molar Refractivity: 97.9437 cm^3
• Polarizability: 37.009903 Å^3
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.77
• LOG S: -3.26
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 7