N-[(2-chloropyridin-3-yl)methyl]-N,6-dimethyl-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase ID: 460184
• Molecular Formular: C17H16ClN5
• Molecular Mass: 325.79544
• Monoisotopic Mass: 325.10942322
• SMILES: n1c(nc(cc1N(Cc1c(nccc1)Cl)C)C)c1cnccc1
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N(Cc1cccnc1Cl)C
• InChI: InChI=1S/C17H16ClN5/c1-12-9-15(22-17(21-12)13-5-3-7-19-10-13)23(2)11-14-6-4-8-20-16(14)18/h3-10H,11H2,1-2H3
• InChIKey: AONMUPZBDDIEHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloropyridin-3-yl)methyl]-N,6-dimethyl-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-[(2-chloropyridin-3-yl)methyl]-N,6-dimethyl-2-(pyridin-3-yl)pyrimidin-4-amine
• Synonyms: N-[(2-chloropyridin-3-yl)methyl]-N,6-dimethyl-2-pyridin-3-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.083698
• LogD (pH = 7.4): 3.5332682
• Log P: 3.543464
• Molar Refractivity: 103.6319 cm^3
• Polarizability: 35.123 Å^3
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.89
• LOG S: -4.04
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 4