N-[2-({[2-methyl-3-(pyrrolidin-1-yl)phenyl]carbamoyl}amino)ethyl]pyridine-3-carboxamide

• ChemBase ID: 765867
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(c(N2CCCC2)cccc1NC(=O)NCCNC(=O)c1cnccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1C)N1CCCC1)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C20H25N5O2/c1-15-17(7-4-8-18(15)25-12-2-3-13-25)24-20(27)23-11-10-22-19(26)16-6-5-9-21-14-16/h4-9,14H,2-3,10-13H2,1H3,(H,22,26)(H2,23,24,27)
• InChIKey: OZKJDHNOBYUNQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({[2-methyl-3-(pyrrolidin-1-yl)phenyl]carbamoyl}amino)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-({[2-methyl-3-(pyrrolidin-1-yl)phenyl]carbamoyl}amino)ethyl]pyridine-3-carboxamide
• Synonyms: N-[2-({[(2-methyl-3-pyrrolidin-1-ylphenyl)amino]carbonyl}amino)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.434796
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7266475
• LogD (pH = 7.4): 1.785912
• Log P: 1.7867142
• Molar Refractivity: 107.4124 cm^3
• Polarizability: 39.264606 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.2
• LOG S: -3.76
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 6