N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase ID: 534155
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(c(c(NCc2cnccc2)ccc1)C)C(=O)NCCc1cc(ncn1)O
• Canonical SMILES: Oc1ncnc(c1)CCNC(=O)c1cccc(c1C)NCc1cccnc1
• InChI: InChI=1S/C20H21N5O2/c1-14-17(20(27)22-9-7-16-10-19(26)25-13-24-16)5-2-6-18(14)23-12-15-4-3-8-21-11-15/h2-6,8,10-11,13,23H,7,9,12H2,1H3,(H,22,27)(H,24,25,26)
• InChIKey: JMUTZVMFDARHPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC Traditional name: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• Synonyms: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.733052
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.8766061
• LogD (pH = 7.4): 1.9498425
• Log P: 1.950902
• Molar Refractivity: 105.4723 cm^3
• Polarizability: 38.696728 Å^3
• Polar Surface Area: 100.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.08
• LOG S: -1.47
• Polar Surface Area: 100.03 Å^2
• Rotatable Bonds: 7