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

• ChemBase ID: 646856
• Molecular Formular: C21H32N6O
• Molecular Mass: 384.51838
• Monoisotopic Mass: 384.26375967
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2CC(CC2)N(C)C)cc1)C(C)C
• Canonical SMILES: CN(C1CCN(C1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C)C
• InChI: InChI=1S/C21H32N6O/c1-16(2)20-22-10-13-26(20)11-5-9-23-21(28)17-6-7-19(24-14-17)27-12-8-18(15-27)25(3)4/h6-7,10,13-14,16,18H,5,8-9,11-12,15H2,1-4H3,(H,23,28)
• InChIKey: HCVVQPOLGCZHQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.612347
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3834546
• LogD (pH = 7.4): -0.0049437317
• Log P: 1.832711
• Molar Refractivity: 113.652 cm^3
• Polarizability: 42.628296 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.41
• LOG S: -5.07
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 6