4-(1-methyl-1H-pyrazol-4-yl)-N-(oxan-2-ylmethyl)pyrimidin-2-amine

• ChemBase ID: 629301
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NCC1OCCCC1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)NCC1CCCCO1
• InChI: InChI=1S/C14H19N5O/c1-19-10-11(8-17-19)13-5-6-15-14(18-13)16-9-12-4-2-3-7-20-12/h5-6,8,10,12H,2-4,7,9H2,1H3,(H,15,16,18)
• InChIKey: ODZFXEDEBDTNNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-pyrazol-4-yl)-N-(oxan-2-ylmethyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(1-methylpyrazol-4-yl)-N-(oxan-2-ylmethyl)pyrimidin-2-amine
• Synonyms: 4-(1-methyl-1H-pyrazol-4-yl)-N-(tetrahydro-2H-pyran-2-ylmethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.530974
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5230548
• LogD (pH = 7.4): 1.5253634
• Log P: 1.525393
• Molar Refractivity: 89.3854 cm^3
• Polarizability: 30.214725 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.81
• LOG S: -2.74
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 4