N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase ID: 863422
• Molecular Formular: C16H24N6O2S
• Molecular Mass: 364.46576
• Monoisotopic Mass: 364.16814504
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCc1n(nc(c1)C)C)C1CNCCC1
• Canonical SMILES: Cc1nn(c(c1)CNc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)C
• InChI: InChI=1S/C16H24N6O2S/c1-11-7-13(22(2)21-11)9-18-16-19-10-14(25(3,23)24)15(20-16)12-5-4-6-17-8-12/h7,10,12,17H,4-6,8-9H2,1-3H3,(H,18,19,20)
• InChIKey: YCHNEVRHTBFYRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• Synonyms: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.015638
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.4993045
• LogD (pH = 7.4): -2.2439961
• Log P: -0.36383188
• Molar Refractivity: 109.7198 cm^3
• Polarizability: 37.398205 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.98
• LOG S: -1.32
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 5