2-amino-6-(2,2-dimethylcyclopropyl)-4-[2-(ethylamino)pyrimidin-5-yl]-5-methylpyridine-3-carbonitrile

• ChemBase ID: 844559
• Molecular Formular: C18H22N6
• Molecular Mass: 322.40748
• Monoisotopic Mass: 322.19059473
• SMILES: c1(C2C(C2)(C)C)nc(c(c(c1C)c1cnc(nc1)NCC)C#N)N
• Canonical SMILES: CCNc1ncc(cn1)c1c(C#N)c(N)nc(c1C)C1CC1(C)C
• InChI: InChI=1S/C18H22N6/c1-5-21-17-22-8-11(9-23-17)14-10(2)15(13-6-18(13,3)4)24-16(20)12(14)7-19/h8-9,13H,5-6H2,1-4H3,(H2,20,24)(H,21,22,23)
• InChIKey: ONNXUSMGZQTOKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(2,2-dimethylcyclopropyl)-4-[2-(ethylamino)pyrimidin-5-yl]-5-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(2,2-dimethylcyclopropyl)-4-[2-(ethylamino)pyrimidin-5-yl]-5-methylpyridine-3-carbonitrile
• Synonyms: 2-amino-6-(2,2-dimethylcyclopropyl)-4-[2-(ethylamino)pyrimidin-5-yl]-5-methylnicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.926134
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6120045
• LogD (pH = 7.4): 2.6208286
• Log P: 2.6209424
• Molar Refractivity: 97.3811 cm^3
• Polarizability: 36.55765 Å^3
• Polar Surface Area: 100.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.68
• LOG S: -4.96
• Polar Surface Area: 100.51 Å^2
• Rotatable Bonds: 4