N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 657768
• Molecular Formular: C21H28N6
• Molecular Mass: 364.48722
• Monoisotopic Mass: 364.23754493
• SMILES: c1(c(nn(c1C)C)C)c1nc(NC(c2cnccc2)CC(C)(C)C)ncc1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NC(c1cccnc1)CC(C)(C)C)C)C
• InChI: InChI=1S/C21H28N6/c1-14-19(15(2)27(6)26-14)17-9-11-23-20(24-17)25-18(12-21(3,4)5)16-8-7-10-22-13-16/h7-11,13,18H,12H2,1-6H3,(H,23,24,25)
• InChIKey: OXIQZGRCMRXGLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-(3,3-dimethyl-1-pyridin-3-ylbutyl)-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.968937
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.398771
• LogD (pH = 7.4): 3.4697042
• Log P: 3.4706998
• Molar Refractivity: 121.2941 cm^3
• Polarizability: 42.490894 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -3.09
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 12