N-(5-cyanopyridin-2-yl)-4-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}benzamide

• ChemBase ID: 849160
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: C(=O)(Nc1ncc(C#N)cc1)c1ccc(CN2[C@@H](COC)CCC2)cc1
• Canonical SMILES: COC[C@H]1CCCN1Cc1ccc(cc1)C(=O)Nc1ccc(cn1)C#N
• InChI: InChI=1S/C20H22N4O2/c1-26-14-18-3-2-10-24(18)13-15-4-7-17(8-5-15)20(25)23-19-9-6-16(11-21)12-22-19/h4-9,12,18H,2-3,10,13-14H2,1H3,(H,22,23,25)/t18-/m1/s1
• InChIKey: ZZZQHPYYTVPOHI-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-cyanopyridin-2-yl)-4-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(5-cyanopyridin-2-yl)-4-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}benzamide
• Synonyms: N-(5-cyanopyridin-2-yl)-4-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.601309
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.49442095
• LogD (pH = 7.4): 1.1392136
• Log P: 2.6579976
• Molar Refractivity: 102.2671 cm^3
• Polarizability: 38.248356 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.13
• LOG S: -3.84
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 6