N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 697606
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C19H20N6O/c1-12-8-23-25(13(2)14-5-6-14)18(12)24-19(26)16-10-21-17(22-11-16)15-4-3-7-20-9-15/h3-4,7-11,13-14H,5-6H2,1-2H3,(H,24,26)
• InChIKey: TVBQTNMPDDQQQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.42524
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1971564
• LogD (pH = 7.4): 2.205391
• Log P: 2.205501
• Molar Refractivity: 121.0687 cm^3
• Polarizability: 37.50849 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.87
• LOG S: -2.48
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5