N-(6-cyanopyridin-3-yl)-3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}benzamide

• ChemBase ID: 333003
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: N1(Cc2cc(C(=O)Nc3cnc(C#N)cc3)ccc2)[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCCN1Cc1cccc(c1)C(=O)Nc1ccc(nc1)C#N
• InChI: InChI=1S/C20H22N4O2/c1-26-14-19-6-3-9-24(19)13-15-4-2-5-16(10-15)20(25)23-18-8-7-17(11-21)22-12-18/h2,4-5,7-8,10,12,19H,3,6,9,13-14H2,1H3,(H,23,25)/t19-/m1/s1
• InChIKey: RKKVFPMYSGJTSF-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-cyanopyridin-3-yl)-3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(6-cyanopyridin-3-yl)-3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}benzamide
• Synonyms: N-(6-cyanopyridin-3-yl)-3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.278311
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2823033
• LogD (pH = 7.4): 1.4885328
• Log P: 2.4493904
• Molar Refractivity: 101.5816 cm^3
• Polarizability: 38.251003 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: 1.56
• LOG S: -3.35
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 6