N-(2-{[1-(2-methoxyethyl)pyrrolidin-3-yl]formamido}ethyl)pyridine-3-carboxamide

• ChemBase ID: 667210
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: C1(C(=O)NCCNC(=O)c2cnccc2)CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)C(=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C16H24N4O3/c1-23-10-9-20-8-4-14(12-20)16(22)19-7-6-18-15(21)13-3-2-5-17-11-13/h2-3,5,11,14H,4,6-10,12H2,1H3,(H,18,21)(H,19,22)
• InChIKey: WKWPQPNGLNJMAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.814771
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.2785125
• LogD (pH = 7.4): -2.7655146
• Log P: -0.99725837
• Molar Refractivity: 87.2846 cm^3
• Polarizability: 33.409534 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.01
• LOG S: -1.98
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 8