({5-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase ID: 315460
• Molecular Formular: C19H29N7O
• Molecular Mass: 371.47986
• Monoisotopic Mass: 371.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nc(nc(c2)C)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cc(C)nc(n1)C)CN(C)C
• InChI: InChI=1S/C19H29N7O/c1-6-26-17(12-24(4)5)22-23-18(26)15-7-9-25(10-8-15)19(27)16-11-13(2)20-14(3)21-16/h11,15H,6-10,12H2,1-5H3
• InChIKey: WXHOAKZHNRQRMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({5-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC Traditional name: ({5-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• Synonyms: 1-(5-{1-[(2,6-dimethylpyrimidin-4-yl)carbonyl]piperidin-4-yl}-4-ethyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 0
• Log P: 0.19
• LOG S: -3.38

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.77147895
• LogD (pH = 7.4): 0.21277148
• Log P: 0.26358983
• Molar Refractivity: 107.3609 cm^3
• Polarizability: 39.58476 Å^3
• Polar Surface Area: 80.04 Å^2