N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase ID: 787528
• Molecular Formular: C20H19N7O
• Molecular Mass: 373.41116
• Monoisotopic Mass: 373.16510826
• SMILES: n1(c2c(CNC(=O)c3cnc(nc3)NCC)cccn2)cnc2c1cccc2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C20H19N7O/c1-2-21-20-24-11-15(12-25-20)19(28)23-10-14-6-5-9-22-18(14)27-13-26-16-7-3-4-8-17(16)27/h3-9,11-13H,2,10H2,1H3,(H,23,28)(H,21,24,25)
• InChIKey: PFMGQTVAGGGOHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-(ethylamino)pyrimidine-5-carboxamide
• Synonyms: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-2-(ethylamino)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.619967
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7568253
• LogD (pH = 7.4): 1.8993453
• Log P: 1.9015749
• Molar Refractivity: 118.2591 cm^3
• Polarizability: 40.649097 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.4
• LOG S: -3.12
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6