N-(3-methylcinnolin-5-yl)-4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carboxamide

• ChemBase ID: 318408
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: C(=O)(N1CCN(Cc2ncccc2C)CC1)Nc1c2c(nnc(c2)C)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)Nc1cccc2c1cc(C)nn2
• InChI: InChI=1S/C21H24N6O/c1-15-5-4-8-22-20(15)14-26-9-11-27(12-10-26)21(28)23-18-6-3-7-19-17(18)13-16(2)24-25-19/h3-8,13H,9-12,14H2,1-2H3,(H,23,28)
• InChIKey: OZEKAENFPYDRRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylcinnolin-5-yl)-4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carboxamide
• IUPAC Traditional name: N-(3-methylcinnolin-5-yl)-4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carboxamide
• Synonyms: N-(3-methylcinnolin-5-yl)-4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.524139
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.051967
• LogD (pH = 7.4): 1.5699428
• Log P: 1.5828311
• Molar Refractivity: 110.792 cm^3
• Polarizability: 42.46618 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.48
• LOG S: -1.05
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 3