6-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase ID: 439254
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2CC(CC2)CO)cc1)C(C)C
• Canonical SMILES: OCC1CCN(C1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C20H29N5O2/c1-15(2)19-21-8-11-24(19)9-3-7-22-20(27)17-4-5-18(23-12-17)25-10-6-16(13-25)14-26/h4-5,8,11-12,15-16,26H,3,6-7,9-10,13-14H2,1-2H3,(H,22,27)
• InChIKey: CDLPBAMYVZZVLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC Traditional name: 6-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(2-isopropylimidazol-1-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.552709
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.1810354
• LogD (pH = 7.4): 1.082091
• Log P: 1.241513
• Molar Refractivity: 106.9088 cm^3
• Polarizability: 39.891315 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.81
• LOG S: -2.6
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 8