2,6-dimethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrimidine-4-carboxamide

• ChemBase ID: 496833
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: c1(c(CNC(=O)c2nc(nc(c2)C)C)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C21H24N6O/c1-15-13-19(26-16(2)25-15)21(28)24-14-17-7-6-11-23-20(17)27(3)12-9-18-8-4-5-10-22-18/h4-8,10-11,13H,9,12,14H2,1-3H3,(H,24,28)
• InChIKey: XVLFDPFXYKGENB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrimidine-4-carboxamide
• IUPAC Traditional name: 2,6-dimethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrimidine-4-carboxamide
• Synonyms: 2,6-dimethyl-N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.037997
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.330988
• LogD (pH = 7.4): 2.2879107
• Log P: 2.318641
• Molar Refractivity: 109.372 cm^3
• Polarizability: 40.725784 Å^3
• Polar Surface Area: 83.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.46
• LOG S: -4.96
• Polar Surface Area: 83.9 Å^2
• Rotatable Bonds: 7