4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidin-2-amine

• ChemBase ID: 565480
• Molecular Formular: C19H30N6
• Molecular Mass: 342.4817
• Monoisotopic Mass: 342.25319499
• SMILES: c1(c(nn(c1)C)C)c1nc(NC2CC(N(C(C2)(C)C)C)(C)C)ncc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NC1CC(C)(C)N(C(C1)(C)C)C)C
• InChI: InChI=1S/C19H30N6/c1-13-15(12-24(6)23-13)16-8-9-20-17(22-16)21-14-10-18(2,3)25(7)19(4,5)11-14/h8-9,12,14H,10-11H2,1-7H3,(H,20,21,22)
• InChIKey: FQMZDGFZKHJWQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(1,3-dimethylpyrazol-4-yl)-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidin-2-amine
• Synonyms: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.965952
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1906852
• LogD (pH = 7.4): 0.033000246
• Log P: 2.214715
• Molar Refractivity: 114.6863 cm^3
• Polarizability: 40.197514 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -3.27
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 3