6-{[(cyclopropylmethyl)(propyl)amino]methyl}-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 831779
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c1(c(=O)[nH]c(cc1)CN(CC1CC1)CCC)C(=O)NCCn1nc(cc1C)C
• Canonical SMILES: CCCN(Cc1ccc(c(=O)[nH]1)C(=O)NCCn1nc(cc1C)C)CC1CC1
• InChI: InChI=1S/C21H31N5O2/c1-4-10-25(13-17-5-6-17)14-18-7-8-19(21(28)23-18)20(27)22-9-11-26-16(3)12-15(2)24-26/h7-8,12,17H,4-6,9-11,13-14H2,1-3H3,(H,22,27)(H,23,28)
• InChIKey: HLPQWPXCAFEBRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(cyclopropylmethyl)(propyl)amino]methyl}-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-{[(cyclopropylmethyl)(propyl)amino]methyl}-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 6-{[(cyclopropylmethyl)(propyl)amino]methyl}-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.238921
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1125298
• LogD (pH = 7.4): -0.5310204
• Log P: 0.84708875
• Molar Refractivity: 123.8763 cm^3
• Polarizability: 42.132233 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.45
• LOG S: -4.43
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 8