N,N-dimethyl-5-[1-(2-methyl-1,8-naphthyridine-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase ID: 494806
• Molecular Formular: C21H22N4O2S
• Molecular Mass: 394.48998
• Monoisotopic Mass: 394.14634696
• SMILES: C(=O)(c1c(nc2c(c1)cccn2)C)N1C(c2sc(C(=O)N(C)C)cc2)CCC1
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCN1C(=O)c1cc2cccnc2nc1C)C
• InChI: InChI=1S/C21H22N4O2S/c1-13-15(12-14-6-4-10-22-19(14)23-13)20(26)25-11-5-7-16(25)17-8-9-18(28-17)21(27)24(2)3/h4,6,8-10,12,16H,5,7,11H2,1-3H3
• InChIKey: HPSVIHALKUDBQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-[1-(2-methyl-1,8-naphthyridine-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N,N-dimethyl-5-[1-(2-methyl-1,8-naphthyridine-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• Synonyms: N,N-dimethyl-5-{1-[(2-methyl-1,8-naphthyridin-3-yl)carbonyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2009428
• LogD (pH = 7.4): 2.200946
• Log P: 2.200946
• Molar Refractivity: 110.2281 cm^3
• Polarizability: 41.40168 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.33
• LOG S: -3.21
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3