5-(4-methanesulfonylpiperazine-1-carbonyl)-N,N,4-trimethylpyrimidin-2-amine

• ChemBase ID: 753331
• Molecular Formular: C13H21N5O3S
• Molecular Mass: 327.40254
• Monoisotopic Mass: 327.13651056
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2c(nc(nc2)N(C)C)C)CC1)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C13H21N5O3S/c1-10-11(9-14-13(15-10)16(2)3)12(19)17-5-7-18(8-6-17)22(4,20)21/h9H,5-8H2,1-4H3
• InChIKey: ZTCSWBDLLXJXDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methanesulfonylpiperazine-1-carbonyl)-N,N,4-trimethylpyrimidin-2-amine
• IUPAC Traditional name: 5-(4-methanesulfonylpiperazine-1-carbonyl)-N,N,4-trimethylpyrimidin-2-amine
• Synonyms: N,N,4-trimethyl-5-{[4-(methylsulfonyl)-1-piperazinyl]carbonyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.1659882
• LogD (pH = 7.4): -1.1650316
• Log P: -1.1650194
• Molar Refractivity: 84.4825 cm^3
• Polarizability: 31.870722 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.32
• LOG S: -2.62
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2