4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)pyridine-2-carboxamide

• ChemBase ID: 338162
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: N1(c2cc(C(=O)NCc3occc3)ncc2)C[C@H](CC1)N(C)C
• Canonical SMILES: CN([C@H]1CCN(C1)c1ccnc(c1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C17H22N4O2/c1-20(2)14-6-8-21(12-14)13-5-7-18-16(10-13)17(22)19-11-15-4-3-9-23-15/h3-5,7,9-10,14H,6,8,11-12H2,1-2H3,(H,19,22)/t14-/m0/s1
• InChIKey: ZIARKKRIGZKWHF-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)pyridine-2-carboxamide
• IUPAC Traditional name: 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)pyridine-2-carboxamide
• Synonyms: 4-[(3S)-3-(dimethylamino)-1-pyrrolidinyl]-N-(2-furylmethyl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.343851
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2558277
• LogD (pH = 7.4): -0.69773275
• Log P: 1.07535
• Molar Refractivity: 89.522 cm^3
• Polarizability: 33.55596 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.05
• LOG S: -1.91
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 5