6-{[(1-ethylpyrrolidin-2-yl)methyl]amino}-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase ID: 568189
• Molecular Formular: C24H29N5O
• Molecular Mass: 403.51996
• Monoisotopic Mass: 403.23721057
• SMILES: C(=O)(c1cnc(NCC2N(CCC2)CC)cc1)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: CCN1CCCC1CNc1ccc(cn1)C(=O)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C24H29N5O/c1-3-29-14-6-8-21(29)16-26-23-13-11-19(15-25-23)24(30)28(2)17-20-12-10-18-7-4-5-9-22(18)27-20/h4-5,7,9-13,15,21H,3,6,8,14,16-17H2,1-2H3,(H,25,26)
• InChIKey: HPCGLZDVDKIVEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(1-ethylpyrrolidin-2-yl)methyl]amino}-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-{[(1-ethylpyrrolidin-2-yl)methyl]amino}-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: 6-{[(1-ethyl-2-pyrrolidinyl)methyl]amino}-N-methyl-N-(2-quinolinylmethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.869385
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2804893
• LogD (pH = 7.4): 1.3317382
• Log P: 2.9254181
• Molar Refractivity: 121.2708 cm^3
• Polarizability: 47.007587 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.53
• LOG S: -4.68
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6