4-methyl-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine

• ChemBase ID: 864304
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: c1(C(=O)N2CCN(c3ncccc3)CC2)c(nc(nc1)c1cnccc1)C
• Canonical SMILES: Cc1nc(ncc1C(=O)N1CCN(CC1)c1ccccn1)c1cccnc1
• InChI: InChI=1S/C20H20N6O/c1-15-17(14-23-19(24-15)16-5-4-7-21-13-16)20(27)26-11-9-25(10-12-26)18-6-2-3-8-22-18/h2-8,13-14H,9-12H2,1H3
• InChIKey: HWNTYIZQPTZLID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• IUPAC Traditional name: 4-methyl-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• Synonyms: 4-methyl-2-pyridin-3-yl-5-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.92313087
• LogD (pH = 7.4): 1.7875558
• Log P: 1.8300835
• Molar Refractivity: 114.145 cm^3
• Polarizability: 38.994087 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.2
• LOG S: -3.31
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3