2-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[(pyridin-2-ylmethyl)amino]benzamide

• ChemBase ID: 570857
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(c(c(NCc2ncccc2)ccc1)C)C(=O)NCCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCNC(=O)c1cccc(c1C)NCc1ccccn1
• InChI: InChI=1S/C21H28N4O/c1-16-19(21(26)23-13-11-18-8-6-14-25(18)2)9-5-10-20(16)24-15-17-7-3-4-12-22-17/h3-5,7,9-10,12,18,24H,6,8,11,13-15H2,1-2H3,(H,23,26)
• InChIKey: DAXXZUSWSMTZKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[(pyridin-2-ylmethyl)amino]benzamide
• IUPAC Traditional name: 2-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[(pyridin-2-ylmethyl)amino]benzamide
• Synonyms: 2-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[(pyridin-2-ylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.445758
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1873608
• LogD (pH = 7.4): 0.23208348
• Log P: 2.166203
• Molar Refractivity: 107.2973 cm^3
• Polarizability: 40.29382 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.06
• LOG S: -2.23
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7