4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-(oxan-3-yl)pyrimidin-2-amine

• ChemBase ID: 701328
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NC1COCCC1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NC1CCCOC1)C
• InChI: InChI=1S/C16H23N5O/c1-3-8-21-10-14(12(2)20-21)15-6-7-17-16(19-15)18-13-5-4-9-22-11-13/h6-7,10,13H,3-5,8-9,11H2,1-2H3,(H,17,18,19)
• InChIKey: XTORRIOMHPWDQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-(oxan-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(3-methyl-1-propylpyrazol-4-yl)-N-(oxan-3-yl)pyrimidin-2-amine
• Synonyms: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-(tetrahydro-2H-pyran-3-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.142116
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0893226
• LogD (pH = 7.4): 2.091497
• Log P: 2.0915248
• Molar Refractivity: 98.6485 cm^3
• Polarizability: 33.81885 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -3.29
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 7