N-[2-(4-methylmorpholin-2-yl)ethyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 417753
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c1(ncc(C(=O)NCCC2OCCN(C2)C)cn1)c1ncccc1
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C17H21N5O2/c1-22-8-9-24-14(12-22)5-7-19-17(23)13-10-20-16(21-11-13)15-4-2-3-6-18-15/h2-4,6,10-11,14H,5,7-9,12H2,1H3,(H,19,23)
• InChIKey: JXCUVRKPBWRCNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methylmorpholin-2-yl)ethyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(4-methylmorpholin-2-yl)ethyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• Synonyms: N-[2-(4-methylmorpholin-2-yl)ethyl]-2-pyridin-2-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.987848
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2890625
• LogD (pH = 7.4): 0.19746438
• Log P: 0.40670964
• Molar Refractivity: 101.2088 cm^3
• Polarizability: 35.14923 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.25
• LOG S: -2.68
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 5